Molecule FYI-1006973

A

Molecule Summary:

ID: FYI-1006973
Names:
InChIKey: AJFTZWGGHJXZOB-UHFFFAOYSA-N
SMILES: CS(=O)(=O)c3ccc(c1cc(Br)sc1c2ccc(F)cc2)cc3

Received at FYIcenter.com on: 2024-01-24

Molecule ID: FYI-1006973 Edit

Molecule Structure InChIKey: AJFTZWGGHJXZOB-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=O)c3ccc(c1cc(Br)sc1c2ccc(F)cc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006973
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    9.6703    8.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.9395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    9.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    6.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    7.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    7.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    7.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    5.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8148    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    3.4561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.8395    0.0000 C   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
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
  8 22  2  0  0  0  0
 22 23  1  0  0  0  0
  5 23  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006973-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
   -4.1498   -4.4347   -0.0030 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.1141    0.0005 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115   -1.2826   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    4.9645    0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2182   -0.5662    1.2598 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -0.5425   -1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -1.5528   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2420   -1.2071   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -0.5346    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -1.0385   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188   -1.0396    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.7023   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -0.7033    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    0.8504    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -2.8735   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -2.8710   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6577    1.6645    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.5411   -1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    1.5415    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    2.9325   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8939    2.9329    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    3.6285    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -1.1637   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -1.1655    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -0.5694   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -0.5706    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982   -3.7785   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1492    2.0231    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985    1.9955    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1567    2.0240   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283    1.0136   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0286    1.0141    2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546    3.4743   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    3.4750    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-31, 252👍, 0💬