Molecule FYI-1007815

A

Molecule Summary:

ID: FYI-1007815
Names:
InChIKey: QPBBDCYANXRRHV-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c3ccc1c(ccn1CCc2ccc(C(=O)O)cc2)c3

Received at FYIcenter.com on: 2024-03-17

Molecule ID: FYI-1007815 Edit

Molecule Structure InChIKey: QPBBDCYANXRRHV-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c3ccc1c(ccn1CCc2ccc(C(=O)O)cc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007815
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
   15.2437    2.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743    2.7573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1654    4.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832    1.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5049    3.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5681    2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1987    2.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    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
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    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
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  6  5  2  0  0  0  0
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 12 11  2  0  0  0  0
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 13  8  1  0  0  0  0
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 23 19  1  0  0  0  0
 24 23  2  0  0  0  0
 24 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007815-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.0854    0.1843   -1.2134 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    0.0467   -0.1499 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    1.2324    0.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -0.3035   -0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -1.3531    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -1.1911    2.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176   -2.3050    2.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -3.5807    2.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1739   -3.7434    1.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -5.1220    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -5.7700    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -4.8458    2.9138 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -5.1468    4.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3064   -6.5529    4.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9325   -6.8606    5.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -6.8839    6.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147   -7.1880    8.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788   -7.4805    8.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6311   -7.7825    9.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603   -8.2598   10.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241   -7.4288    9.6202 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8606   -7.5169    6.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892   -7.2014    5.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   -2.6198    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4704   -4.3964    4.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -6.6702    3.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -7.3262    4.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0769   -6.6830    6.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -7.2046    8.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2960   -6.8887    8.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9036   -7.8210    6.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9089   -7.2460    4.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716   -2.7422   -0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
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  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  2  0  0  0  0
 16 35  1  0  0  0  0
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 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 1663👍, 0💬