Molecule FYI-1009752

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A

Molecule Summary:

ID: FYI-1009752
Names:
InChIKey: FWWBDAKEWKFDJV-UHFFFAOYSA-N
SMILES: CCCCSC2C=c1c(CCNC(C)=O)c[nH]c1=CC2

Received at FYIcenter.com on: 2024-05-17

Molecule ID: FYI-1009752 Edit

Molecule Structure InChIKey: FWWBDAKEWKFDJV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCSC2C=c1c(CCNC(C)=O)c[nH]c1=CC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1009752
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    5.2002    6.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    7.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6960    9.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   10.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    5.5047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7043    4.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2717    3.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    1.1710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    3.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    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    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009752-3D
FYIcenter.com

 44 45  0  0  1  0  0  0  0  0999 V2000
    1.5114   -1.2052    6.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -1.1467    5.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322   -1.5828    4.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7217   -1.5322    4.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -2.1247    2.3073 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   -2.0025    2.2434 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4377   -2.9484    3.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678   -4.0124    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7351   -5.0740    3.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625   -5.2177    5.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383   -5.9340    5.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5484   -6.1836    7.3447 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -5.1657    8.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5306   -5.6296    9.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5965   -3.9753    7.9762 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998   -5.8677    2.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2944   -5.4090    1.6034 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386   -4.2725    1.5464 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1753   -3.4825    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3450   -2.2462    0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -0.8887    7.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246   -2.2237    6.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284   -0.5453    5.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -1.7956    6.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3567   -0.1253    5.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720   -0.9307    3.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8537   -2.6044    4.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2467   -2.1719    4.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1023   -0.5104    4.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271   -0.9720    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2409   -2.7537    4.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -5.7668    5.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4343   -4.2312    5.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6562   -5.3473    5.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9020   -6.9172    5.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   -7.1287    7.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089   -6.7174    9.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5913   -5.3104   10.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3738   -5.1848   10.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9480   -6.7780    3.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738   -5.8739    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921   -3.7028   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -2.2643    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584   -1.3868    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
$$$$

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2024-05-22, 1541👍, 0💬