Molecule FYI-1002877

A

Molecule Summary:

ID: FYI-1002877
Names:
InChIKey: LHSVNIDNIFVZFZ-UHFFFAOYSA-N
SMILES: COC(=O)c2cc(S(N)(=O)=O)c(SCc1ccccc1)cc2Cl

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002877 Edit

Molecule Structure InChIKey: LHSVNIDNIFVZFZ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c2cc(S(N)(=O)=O)c(SCc1ccccc1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002877
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    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
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 S   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
    2.4249    2.8000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   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
  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
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002877-3D
FYIcenter.com

 37 38  0  0  0  0  0  0  0  0999 V2000
    1.1033    0.0819    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.1116    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1076   -0.5037    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5262   -1.1354    1.9609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856   -0.4163    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955   -1.5597    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029   -1.5751    1.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763   -3.0821    1.9642 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408   -3.5745    0.6144 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4208   -2.7911    3.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4576   -4.0958    2.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392   -0.4319    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -0.3964    0.9774 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    1.3149    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1635    1.4886    1.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9700    1.7274    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    1.9026    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9389    1.8389    1.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523    1.5898    3.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7727    1.4121    2.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    0.7020    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996    0.7236    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    2.2268    0.2422 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    0.7341   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.4593    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451   -0.9346   -0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -2.4467    1.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3434   -3.5348    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0117   -4.4857    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1644    1.5766    2.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216    2.0162    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5288    1.7769   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9631    2.0874   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0124    1.9753    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6139    1.5356    3.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1778    1.2137    3.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211    1.6006    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

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2023-05-09, 2449👍, 0💬