Molecule FYI-1004881

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A

Molecule Summary:

ID: FYI-1004881
Names:
InChIKey: QNHVSYNNUBFBBC-UHFFFAOYSA-N
SMILES: O=s2sc(c1ccccc1)nn2Cc3ccccc3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004881 Edit

Molecule Structure InChIKey: QNHVSYNNUBFBBC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=s2sc(c1ccccc1)nn2Cc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004881
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.9368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4579    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    3.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004881-3D
FYIcenter.com

 31 33  0     1  0  0  0  0  0999 V2000
   -0.2647   -3.0004   -0.4810 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.5913   -2.5517    0.1759 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304   -3.8849    0.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -1.4377   -0.3987 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.1169   -0.4618   -0.3902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0844   -1.0876   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481    0.1014   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188   -0.8484   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.1087    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6591   -0.0850    0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519    1.3897   -0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    1.2564   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -0.1388    0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2739    1.0170    1.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667    2.4917   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    2.3052    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    2.1564   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    0.7611    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5734    1.9088    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901   -1.9291   -1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -0.8921   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -1.0834    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7452    1.5493   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    1.4652   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213   -1.0094    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9828    0.8719    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362    3.4948   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4563    3.1632    1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272    3.0497   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3828    0.5714    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    2.6101    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2023-10-15, 1719👍, 0💬