Molecule FYI-1007370

A

Molecule Summary:

ID: FYI-1007370
Names:
InChIKey: ZKOCQZRMDCJNDC-UHFFFAOYSA-N
SMILES: CC(C)Cc3ccc(C(C)C(=O)Nc2nc1ccc(Cl)cc1s2)cc3

Received at FYIcenter.com on: 2024-02-18

Molecule ID: FYI-1007370 Edit

Molecule Structure InChIKey: ZKOCQZRMDCJNDC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)Cc3ccc(C(C)C(=O)Nc2nc1ccc(Cl)cc1s2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007370
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   15.4155    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7782    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5658    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3533    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3533    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9284    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5658    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7782    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9283    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    5.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    3.6304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999    7.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    7.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    4.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8829    0.0000 Cl  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  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  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 17  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 17  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007370-3D
FYIcenter.com

 46 48  0     1  0  0  0  0  0999 V2000
   -7.1093    2.6748   -0.3377 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118    0.5681   -1.4040 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -3.0389    1.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -1.3364   -0.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.0777    0.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    2.9839    0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722    1.5895    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.4531   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -2.7669   -0.4697 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4709   -1.6465   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -0.0138   -1.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290   -0.1298    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    4.0645    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    3.1434    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -1.0637   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -1.1796    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   -4.0654    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -2.4085    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197   -0.7412   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6334    0.7246   -0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273   -0.2463    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6694    1.6403   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9011   -0.3006    1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201    1.5649   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365    0.6079    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684    3.1304   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    1.4430    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    1.5317   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -2.9920   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3675    0.4341   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.2213    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502    5.0645    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976    3.9865   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663    3.9770    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    4.1746    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    2.5038    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    2.9068    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681   -1.4147   -2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -1.6169    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -3.9670    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -4.8892    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804   -4.3519   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.9122   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    2.3860   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0023   -1.0442    1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8334    0.5520    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 43  1  0  0  0  0
  5 19  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 213👍, 0💬