Molecule FYI-1002345

A

Molecule Summary:

ID: FYI-1002345
Names:
InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N
SMILES: N/C(N)=N\\C(=O)c2nc(Cl)c(N1CCCCCC1)nc2N

Received at FYIcenter.com on: 2023-03-02

Molecule ID: FYI-1002345 Edit

Molecule Structure InChIKey: RQQJJXVETXFINY-UHFFFAOYSA-N

Molecule Structure SMILES String: N/C(N)=N\C(=O)c2nc(Cl)c(N1CCCCCC1)nc2N

Download SDF Download SVG Structure in 2D SDF:

FYI-1002345
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   11.4930    4.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806    5.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806    6.5484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    4.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557    5.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557    6.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    5.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    4.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    5.1484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4309    2.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6433    3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8557    2.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    2.3484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    3.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114    2.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1107    0.9523    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  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  7  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  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 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002345-3D
FYIcenter.com

 39 40  0     0  0  0  0  0  0999 V2000
    0.8115    2.0737    1.5441 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6905   -1.8114    0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3314   -0.0405   -0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.3268   -0.4862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    0.5335    0.9510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -2.5878   -0.9070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927    0.4928    0.6859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213    2.2407   -0.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    0.5344   -1.6226 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    0.5218   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -0.1124    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658    1.4660   -1.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.4570    1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    0.7404   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -1.0799    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9460   -0.2347    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592    0.6740    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.4672   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -0.5535    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1620   -0.6862    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3824    1.0801   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469    1.0761   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001   -0.2655   -1.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1905   -1.0198    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    0.5614    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660    2.0785   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    2.1599   -1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -1.1632    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1124    0.4381    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    1.5078   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    0.0868   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379   -1.7611   -0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6911   -1.6868    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -2.4981   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200   -3.2362   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3451    2.7554    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4597    2.6165   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -0.3285   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5745    0.9864   -2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 20  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

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2023-04-04, 1781👍, 0💬