Molecule FYI-1007981

A

Molecule Summary:

ID: FYI-1007981
Names:
InChIKey: BRESVTCDFOAKSL-MRXNPFEDSA-O
SMILES: C[C@H](Cc1ccsc1)[NH+](C)Cc3ccc(N2CCOCC2)cc3

Received at FYIcenter.com on: 2024-03-23

Molecule ID: FYI-1007981 Edit

Molecule Structure InChIKey: BRESVTCDFOAKSL-MRXNPFEDSA-O

Molecule Structure SMILES String: C[C@H](Cc1ccsc1)[NH+](C)Cc3ccc(N2CCOCC2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007981
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4034    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    6.5834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2708    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007981-3D
FYIcenter.com

 50 52  0  0  1  0  0  0  0  0999 V2000
    3.1103   -1.2926    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4587   -0.0816    0.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9088   -0.1975    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   -1.3396   -0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020   -2.6512   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -3.5245   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049   -2.7827   -2.5713 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -1.2796   -1.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.0779   -1.4257 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.3466    1.2576   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107    0.1346   -1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1091    0.2124   -2.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    1.3726   -3.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265    1.4116   -4.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    0.3331   -5.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    0.3753   -6.8075 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0762    1.6300   -7.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    1.8238   -8.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305    0.6908   -9.6089 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142   -0.5012   -8.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6996   -0.7994   -7.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -0.7941   -4.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8223   -0.8655   -3.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6234   -0.3153    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    0.7424   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -2.9498    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6950   -0.7672   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    2.1754   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.2615   -1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5505    2.2768   -3.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3479    2.3140   -5.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1159    1.5464   -7.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7644   -0.3900   -8.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3156   -1.6995   -7.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9735   -1.6307   -5.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034   -1.7700   -2.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
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  2  9  1  0  0  0  0
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  2 27  1  1  0  0  0
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  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
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  4  8  2  0  0  0  0
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  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
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 10 35  1  0  0  0  0
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 11 38  1  0  0  0  0
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 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 19  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
$$$$

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2024-04-14, 139👍, 0💬