Molecule FYI-1003018

A

Molecule Summary:

ID: FYI-1003018
Names:
InChIKey: OMCSXMZHFIGQIK-UHFFFAOYSA-N
SMILES: CCC(C)C(C)CCNc2c(F)c(SCc1ccc(C(=O)O)cc1)c(F)c(F)c2S(N)(=O)=O

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003018 Edit

Molecule Structure InChIKey: OMCSXMZHFIGQIK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(C)C(C)CCNc2c(F)c(SCc1ccc(C(=O)O)cc1)c(F)c(F)c2S(N)(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003018
FYIcenter.com

 33 34  0  0  0  0  0  0  0  0999 V2000
    8.4871    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2745    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
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  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
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 31 29  2  0  0  0  0
 32 28  1  0  0  0  0
 33 32  2  0  0  0  0
 33 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003018-3D
FYIcenter.com

 60 61  0  0  1  0  0  0  0  0999 V2000
    0.4264   -5.6529    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -5.7726    1.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -4.4665    1.0420 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2724   -3.3608    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717   -4.6941    1.0820 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6939   -5.7892    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -3.3700    0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5646   -3.4166    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845   -4.1670   -0.1597 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498   -4.4297   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4671   -3.8937    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0248   -3.0354    1.6440 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8385   -4.1749    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9858   -3.3243    1.7635 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3830   -3.8629    3.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2391   -3.3137    4.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6838   -2.4805    5.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -2.0179    6.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8146   -2.3682    6.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6798   -1.9512    7.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6219   -2.6174    8.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3523   -0.7576    8.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3753   -3.1962    5.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5932   -3.6677    4.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055   -5.0654   -0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6089   -5.3737   -0.3352 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4372   -5.6521   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389   -6.5189   -2.0752 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0795   -5.3291   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1044   -6.1144   -2.4166 S   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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  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
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 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
$$$$

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2023-05-31, 3147👍, 0💬