Molecule FYI-1004992

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Molecule Summary:

ID: FYI-1004992
Names:
InChIKey: KSMYTRLOIPBQCK-UHFFFAOYSA-M
SMILES: Cc2cccc(c1cccc(C)c1S(=O)[O-])c2O

Received at FYIcenter.com on: 2023-10-07

Molecule ID: FYI-1004992 Edit

Molecule Structure InChIKey: KSMYTRLOIPBQCK-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc2cccc(c1cccc(C)c1S(=O)[O-])c2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004992
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.9001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004992-3D
FYIcenter.com

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.2776   -1.4416   -2.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625   -0.7424   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865   -1.4889   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -0.8398    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    0.5568    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6195    1.3717   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    2.8792    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1558    3.6635   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    5.0495   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381    5.7253    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2075    5.0222    1.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    5.8265    2.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092    3.6025    1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    2.7361    2.5781 S   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1192    3.2214    3.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    3.0370    2.5622 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4630    0.6687   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761    1.3077   -2.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -2.5304   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -1.1832   -3.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -1.1556   -3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -2.5733   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -1.4051    2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    1.0007    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    3.1813   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    5.6033   -1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    6.8057   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8478    6.8998    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    5.7011    3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9400    5.5653    2.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1616    2.1530   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-15, 402👍, 0💬