Molecule FYI-1012674

A

Molecule Summary:

ID: FYI-1012674
Names:
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
SMILES: N=C(N)c2ccc(OCCCCCOc1ccc(C(=N)N)cc1)cc2

Received at FYIcenter.com on: 2024-10-08

Molecule ID: FYI-1012674 Edit

Molecule Structure InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N

Molecule Structure SMILES String: N=C(N)c2ccc(OCCCCCOc1ccc(C(=N)N)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012674
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   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
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  3  1  0  0  0  0
 11 10  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
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 16 15  1  0  0  0  0
 17 16  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 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012674-3D
FYIcenter.com

 49 50  0     0  0  0  0  0  0999 V2000
   -3.6640    1.6313   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669    1.6417   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5761   -2.5251   -0.6091 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1993   -1.3605    1.3072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1446   -1.2890    1.2908 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   -2.4390   -0.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    1.0239   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    1.6515   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.6400   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    1.0158   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.0519   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    0.8631   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7951    0.8679   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6903    1.0920    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0539   -0.1033   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0476   -0.1459   -0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852    1.0535    1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0948   -0.6972    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0927   -0.7038    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8409    0.3118    1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2027   -0.8891   -0.8896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981   -0.9260   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8339    0.2675    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2910   -1.5225    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.1670   -1.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.0571   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4895   -0.0592   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5009   -0.0329   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5706    1.2492   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973    1.8769    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019   -0.2599   -1.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4881    1.8090    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3776   -1.6322   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9803   -2.7613   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0307   -1.9406    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890   -0.6835    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9196   -1.9558    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4185   -2.9056   -0.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  4 25  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5 24  2  0  0  0  0
  5 48  1  0  0  0  0
  6 25  2  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 36  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 22  2  0  0  0  0
 16 38  1  0  0  0  0
 17 23  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
$$$$

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