Molecule FYI-1013397

A

Molecule Summary:

ID: FYI-1013397
Names:
InChIKey: JCHILVBCRRZTRU-UHFFFAOYSA-N
SMILES: O=C(CCc2cc1ccccc1[nH]2)Nc4ccc(c3ccccc3)cc4

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013397 Edit

Molecule Structure InChIKey: JCHILVBCRRZTRU-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2cc1ccccc1[nH]2)Nc4ccc(c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013397
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4401    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4401    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2276    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    7.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 N   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
  7  6  2  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  7  1  0  0  0  0
 15 14  2  0  0  0  0
 15  4  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013397-3D
FYIcenter.com

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.9656   -0.0655    0.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.0352    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    1.1425   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225    2.4215   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    3.5547   -1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    4.4604   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2239    5.2836   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1574    6.3341   -1.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4093    6.9268   -2.9366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7393    6.4943   -4.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    5.4618   -4.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    4.8740   -2.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204    3.8490   -2.4120 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305   -1.0307    0.5689 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -2.2767    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -2.7994    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0025   -4.0218    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -4.7714    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -6.0439    2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796   -6.9065    2.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -8.0954    2.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -8.4602    4.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -7.6329    4.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -6.4385    4.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -4.2498    2.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760   -3.0243    1.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2192    0.8889   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937    1.2886    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    2.6755    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    2.2756   -0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0681    4.5093    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844    6.6755   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1372    7.7309   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    6.9661   -5.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    5.1289   -4.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    3.3654   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127   -0.8022    0.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -2.2861    0.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0219   -4.3653    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239   -6.6635    1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -8.7329    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494   -9.3826    4.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -7.9097    5.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982   -5.8037    4.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -4.7923    2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -2.6598    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  2  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 522👍, 0💬