Molecule FYI-1005242

A

Molecule Summary:

ID: FYI-1005242
Names:
InChIKey: VKSFRQLGIHXLEE-UHFFFAOYSA-N
SMILES: Cc3ccc(S(=O)(=O)Oc2ccc(C=c1c(=O)[nH]c(=O)[nH]c1=O)cc2Br)cc3

Received at FYIcenter.com on: 2023-10-19

Molecule ID: FYI-1005242 Edit

Molecule Structure InChIKey: VKSFRQLGIHXLEE-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc(S(=O)(=O)Oc2ccc(C=c1c(=O)[nH]c(=O)[nH]c1=O)cc2Br)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005242
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  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
 17 12  1  0  0  0  0
 18 15  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 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  1  0  0  0  0
 26 19  1  0  0  0  0
 27 26  2  0  0  0  0
 28 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005242-3D
FYIcenter.com

 41 43  0     0  0  0  0  0  0999 V2000
    1.1540   -0.9367    2.6781 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.3617   -1.0614 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -0.8896   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    1.6053   -0.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    0.0166   -2.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104   -1.9349    0.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486    1.2239   -0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427    2.5920    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6075    0.3325    0.1486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517    1.8896   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973    0.3861   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9873   -1.3127   -0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.0277   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    0.4204    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5001   -0.3532   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944    1.1425    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998   -0.3360   -0.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    1.1595    1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.2109    1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -1.2719   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555   -1.0686    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259   -1.1292   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -1.4614    0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.4585    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    0.4371    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7851   -0.7854    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8404    0.9393   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2252    1.6701    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.9554   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.7187    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229   -1.2433    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -1.3524   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5724   -0.9164   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3129    1.7521    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -2.4975    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -1.1112   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.5806    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9984   -0.5107    0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0590    1.2480    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6066    0.1550    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5559    2.8604   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 40  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 41  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 1291👍, 0💬