Molecule FYI-1005467

A

Molecule Summary:

ID: FYI-1005467
Names:
InChIKey: WPGOHZXJYGCIEA-LPYMAVHISA-N
SMILES: CCOc4nnc(NS(=O)(=O)c3ccc(/N=C/C1=C(O)C=CC2C=CC=CC12)cc3)s4

Received at FYIcenter.com on: 2023-10-31

Molecule ID: FYI-1005467 Edit

Molecule Structure InChIKey: WPGOHZXJYGCIEA-LPYMAVHISA-N

Molecule Structure SMILES String: CCOc4nnc(NS(=O)(=O)c3ccc(/N=C/C1=C(O)C=CC2C=CC=CC12)cc3)s4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005467
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.3995    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    6.4306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    7.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    8.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2096    9.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6019   10.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1713   11.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    8.3924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   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
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  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
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 29 24  1  0  0  0  0
 29 19  1  0  0  0  0
 30 16  1  0  0  0  0
 31 30  2  0  0  0  0
 31 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005467-3D
FYIcenter.com

 51 54  0  0  1  0  0  0  0  0999 V2000
   29.1642    1.2031   14.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8091    0.6765   13.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0001    0.4035   12.8431 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7710   -0.1445   11.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5776   -0.5350   11.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5893   -1.0209    9.9480 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7957   -0.9982    9.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0440   -1.5271    8.1437 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.6873   -0.4179    6.9180 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.8958    0.9251    7.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4432   -0.8846    5.7695 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9604   -0.6256    6.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0182    0.1837    7.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6597    0.1158    6.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2255   -0.7319    5.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8711   -0.9561    5.4868 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9542   -0.0388    5.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5047   -0.3969    5.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5633    0.4272    5.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941    1.7888    5.8796 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4397   -0.1384    6.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4497   -1.4418    7.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5864   -2.3422    6.6377 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.2745   -3.8192    6.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8353   -4.6019    5.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7199   -4.0769    4.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8313   -2.7525    4.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0246   -1.8091    5.2517 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.1879   -1.5305    5.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5468   -1.4836    5.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0171   -0.4262   10.4900 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.2463    1.4519   15.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   24.9456    0.7144    7.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.6896    0.5311    7.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4039   -2.2310    7.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6778   -4.2535    7.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.6765   -5.6747    5.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2580   -4.7792    4.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.4224   -2.3672    3.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1153   -1.7009    4.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.8667   -2.2257    4.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   28.2665   -2.0922    4.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
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 12 30  2  0  0  0  0
 13 14  2  0  0  0  0
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 21 22  2  0  0  0  0
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 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 25  2  0  0  0  0
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 25 26  1  0  0  0  0
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 26 27  2  0  0  0  0
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 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-06, 2273👍, 0💬