Molecule FYI-1002343

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A

Molecule Summary:

ID: FYI-1002343
Names:
InChIKey: WRIJNVKJKVBCKZ-UHFFFAOYSA-N
SMILES: CCCCCN2CC(O)CC1N=C(NCCCC)N=C12

Received at FYIcenter.com on: 2023-03-01

Molecule ID: FYI-1002343 Edit

Molecule Structure InChIKey: WRIJNVKJKVBCKZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCN2CC(O)CC1N=C(NCCCC)N=C12

Download SDF Download SVG Structure in 2D SDF:

FYI-1002343
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.3835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.5958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    2.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    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
    7.3411    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    1.1710    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  5  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  4  1  0  0  0  0
 11 10  2  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 12  2  0  0  0  0
 19 18  1  0  0  0  0
 19 10  1  0  0  0  0
 20 19  1  0  0  0  0
 20  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002343-3D
FYIcenter.com

 48 49  0  0  1  0  0  0  0  0999 V2000
    6.5653   -2.0756    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467   -0.6482    0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5524    0.2670   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -0.1090   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692    1.0482   -2.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    1.0269   -3.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7236    1.2604   -2.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    0.1061   -3.5317 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5544   -0.3202   -2.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506   -1.1183   -4.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7788   -0.7416   -5.0711 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2749   -0.5091   -6.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010    0.7125   -6.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    1.3910   -7.8655 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4434    0.8331   -9.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    1.7087  -10.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0815    1.1334  -11.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4584    1.9733  -12.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3084    1.4262   -5.7325 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3044    0.6292   -4.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2373   -2.6208    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588   -2.1001    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -2.6121    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538   -0.2092    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9503   -0.6648    0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462    0.2989   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    1.2792    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835   -0.3516   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416   -1.0196   -1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.0213   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    0.9609   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230    1.4334   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    2.1855   -3.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2633    0.4768   -4.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3082    0.2962   -2.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3452   -1.5496   -3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5148   -1.9094   -4.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9499   -1.4554   -5.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139    2.3942   -7.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0531   -0.1872   -9.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294    0.7938   -9.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016    2.7328  -10.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7260    1.7815  -10.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    0.1146  -11.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1630    1.0698  -11.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    2.0412  -12.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642    1.5196  -13.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8699    2.9875  -12.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  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  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
$$$$

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2023-04-04, 428👍, 0💬