Molecule FYI-1005858

A

Molecule Summary:

ID: FYI-1005858
Names:
InChIKey: MLIGNDCUSMINQT-UHFFFAOYSA-N
SMILES: CN(C)C(=O)CCc3nc(=O)c2c1CCCCc1sc2[nH]3

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005858 Edit

Molecule Structure InChIKey: MLIGNDCUSMINQT-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)C(=O)CCc3nc(=O)c2c1CCCCc1sc2[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005858
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
   11.7428    5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5304    4.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5304    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3179    6.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    5.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    5.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682    2.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    3.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
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 14 13  2  0  0  0  0
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 17 16  1  0  0  0  0
 17  8  1  0  0  0  0
 18 14  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 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005858-3D
FYIcenter.com

 40 42  0     0  0  0  0  0  0999 V2000
   -2.1577   -2.0945    0.5859 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362    2.7121   -0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    0.1067    1.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    1.4488    0.4506 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112   -0.8862    0.9130 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092   -0.3449   -0.8775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1301    0.1851   -0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349    1.1955   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5772    0.6814   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7114   -0.7644   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327   -1.7237   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4667   -1.1442    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    0.4053    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0995   -0.7536    0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    1.6349    0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.2213    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    0.2351    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1877   -0.0492   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884   -0.0872    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9621   -0.4061   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722   -0.5721   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    2.1261   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9270    1.4293   -1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8906    0.7305    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    1.3358   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7571   -1.0862   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7799   -2.6915   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2935   -1.8920    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    1.2085    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5385   -0.5230    1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    2.2598    0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8854   -1.0188   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    0.7291   -0.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2982   -1.3979   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2909   -0.2273    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3961    0.3569   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3927    0.1844   -2.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -0.5265   -2.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -1.5624   -2.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

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2023-11-25, 2394👍, 0💬