Molecule FYI-1007412

A

Molecule Summary:

ID: FYI-1007412
Names:
InChIKey: RTJQABCNNLMCJF-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c3ccc(c2cnc(N)c(c1ccc(C(F)(F)F)nc1)c2)cc3

Received at FYIcenter.com on: 2024-02-21

Molecule ID: FYI-1007412 Edit

Molecule Structure InChIKey: RTJQABCNNLMCJF-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=O)c3ccc(c2cnc(N)c(c1ccc(C(F)(F)F)nc1)c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007412
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8670    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6545    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1416    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9292    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3540    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5423    5.6402    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6832    6.1288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3645    3.9310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7  8  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 10 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007412-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
   -6.5069    1.4734    0.0503 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030    1.9134   -1.2912 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9155    2.8784    0.5666 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0434    1.0267    0.6191 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5669    0.4783   -0.0367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068    2.4357    1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -3.4024    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085    0.5851    1.1458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -3.3804    0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.6480    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192   -1.3251    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635    0.6570    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -1.2886    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -0.6095    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    0.6258    0.6149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145   -1.2690   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -0.5367   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8466    1.2783    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8474   -0.6167   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -2.6727    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1434   -2.7077    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -0.2117   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5233    2.3822   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.1186    1.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006    0.5112   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7530    0.8823   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0272    1.6592   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    0.4759   -0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7775    1.1360    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -2.2477   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140    2.2701    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7017   -1.1132   -0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -3.3450    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603   -0.5147   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4696    2.9240   -1.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901    3.0874   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411    1.6801   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -0.3398    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    0.7649   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -4.3900    0.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -2.9904   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8 24  1  0  0  0  0
  8 26  2  0  0  0  0
  9 20  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 25  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-28, 171👍, 0💬