Molecule FYI-1005328

A

Molecule Summary:

ID: FYI-1005328
Names:
InChIKey: LSHAYFDZIOIKII-KRWDZBQOSA-O
SMILES: C#CCCCNC(=O)c3ccc(n2cnc(NC(=O)[C@H]1CC[NH+](C#N)C1)c2)cc3

Received at FYIcenter.com on: 2023-10-25

Molecule ID: FYI-1005328 Edit

Molecule Structure InChIKey: LSHAYFDZIOIKII-KRWDZBQOSA-O

Molecule Structure SMILES String: C#CCCCNC(=O)c3ccc(n2cnc(NC(=O)[C@H]1CC[NH+](C#N)C1)c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005328
FYIcenter.com

 29 31  0  0  1  0  0  0  0  0999 V2000
   17.6494   13.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4347   12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2911   11.6932    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.0096   12.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0711   11.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7724   10.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1444   10.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2019    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0264    7.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8069    8.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2364    7.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8645    7.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7179    5.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9992    5.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9378    6.0824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    3.5066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  3  1  0  0  0  0
  6  8  1  1  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  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  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
 22 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005328-3D
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
   22.2907    1.2865    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6419    2.5295    0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0512    3.9786    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6997    4.8075   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2062    4.7857   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3931    5.3293    0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1104    6.6741    0.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4589    7.4711   -0.4051 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3481    7.1695    1.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4092    6.5679    2.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7805    7.1732    4.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0537    8.3595    3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3804    8.9834    4.9009 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6752    8.9110    6.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8393    9.6207    6.9688 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9548   10.1626    6.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8830   10.9515    6.4617 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6171   11.2642    7.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2272   10.8856    8.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3890   12.1264    8.0054 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1604   11.2729    8.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5539   11.9840    9.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7808   12.3995   10.3064 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.5984   13.1937   11.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4810   13.7707   12.4857 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6663   12.9926    9.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2667    9.7972    4.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9773    8.9455    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6257    8.3557    1.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0116    0.2682    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1300    4.0217    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.5478    4.3703    1.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2579    4.4269   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0301    5.8406   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.8513    3.7693   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0221    4.6872    1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9706    5.6511    3.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8509    6.6813    4.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5277    8.3705    6.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3237   11.3109    5.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1861   12.7575    7.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4548   10.2575    8.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4465   11.1742    7.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9424   11.3400   10.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9950   12.8811    9.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2569   11.5549   10.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6923   12.9892    9.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3481   14.0263    9.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7789    9.9785    3.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4773    9.8951    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5869    8.8407    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  2  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 20 18  1  0  0  0  0
 20 42  1  6  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
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 22 23  1  0  0  0  0
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 22 46  1  0  0  0  0
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 23 47  1  0  0  0  0
 24 25  3  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1794👍, 0💬