Molecule FYI-1006802

A

Molecule Summary:

ID: FYI-1006802
Names:
InChIKey: KRXBLBDVSPJEGQ-RTWAWAEBSA-N
SMILES: COc2ccc(CCNC(=O)[C@@H](N)CC[C@@H](S)CNCc1ccccc1)cc2

Received at FYIcenter.com on: 2024-01-18

Molecule ID: FYI-1006802 Edit

Molecule Structure InChIKey: KRXBLBDVSPJEGQ-RTWAWAEBSA-N

Molecule Structure SMILES String: COc2ccc(CCNC(=O)[C@@H](N)CC[C@@H](S)CNCc1ccccc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006802
FYIcenter.com

 28 29  0  0  1  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    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  2  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
  8  9  1  0  0  0  0
  8 10  1  6  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
 15  1  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
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 25 18  1  0  0  0  0
 26 13  2  0  0  0  0
 12 27  1  1  0  0  0
 15 28  2  0  0  0  0
 28  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006802-3D
FYIcenter.com

 59 60  0  0  1  0  0  0  0  0999 V2000
    2.5339    0.8194   -0.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -0.0115   -1.7373 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8019   -1.1145   -1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -1.4969    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849   -2.6527    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2611   -3.4375   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -4.6919   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -5.9092   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996   -7.1309    0.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -8.3077    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -8.3396    0.1658 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -9.5630    0.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0517   -9.7539    1.9283 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031  -10.8099   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478  -10.6894   -1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433  -11.9078   -2.4150 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8947  -12.1885   -1.9350 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1280  -11.3936   -5.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5528  -11.3005   -6.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7908   -2.9358    1.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
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  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
$$$$

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2024-01-24, 2454👍, 0💬