Molecule FYI-1007128

A

Molecule Summary:

ID: FYI-1007128
Names:
InChIKey: WCEMAEUKUVHPDC-UHFFFAOYSA-N
SMILES: O=C(Cn3cnc2c(c1ccccc1)csc2c3=O)N4CCCCC4

Received at FYIcenter.com on: 2024-02-02

Molecule ID: FYI-1007128 Edit

Molecule Structure InChIKey: WCEMAEUKUVHPDC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Cn3cnc2c(c1ccccc1)csc2c3=O)N4CCCCC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007128
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.6283    6.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    6.2596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7786    7.9270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    4.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    3.7271    0.0000 C   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  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 13 12  2  0  0  0  0
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 16  9  1  0  0  0  0
 16  6  2  0  0  0  0
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 18  4  1  0  0  0  0
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 20  2  1  0  0  0  0
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 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007128-3D
FYIcenter.com

 44 47  0     0  0  0  0  0  0999 V2000
   -1.8387   -2.8913    0.5996 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -0.1754    1.2434 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1618   -2.5614   -0.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    0.0265    0.1157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -0.3246   -0.7765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    0.7689   -0.6495 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    1.3985    0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    1.3195    1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    1.3081   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918    0.0824    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855    0.0712   -1.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0131   -0.1023    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2698   -0.1505   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4383   -1.5799   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.5609    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7668   -0.4577   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1171   -0.6860    0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2222    0.2336    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -1.9827    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3330   -0.0542   -0.6515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832    1.4127    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4607    2.2190    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7197    1.2846   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7985   -0.8300    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5434    0.0830    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    0.0638   -2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -0.8406   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.0144   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4676    1.6652   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2695    0.6139   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251    3.2217    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2003    2.7104    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
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  5 13  1  0  0  0  0
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  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  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
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 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 801👍, 0💬