Molecule FYI-1003071

A

Molecule Summary:

ID: FYI-1003071
Names:
InChIKey: YQMLWMVYAOQCKE-OCTDJFPOSA-N
SMILES: N#Cc3cc(c2cc(N[C@H]1CC(CS(N)(=O)=O)C1)[nH]n2)ccc3O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003071 Edit

Molecule Structure InChIKey: YQMLWMVYAOQCKE-OCTDJFPOSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(N[C@H]1CC(CS(N)(=O)=O)C1)[nH]n2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003071
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.5643    2.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5643    4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6969    5.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643    6.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796    7.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3025    8.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7331    9.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5560   10.9695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409    9.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7713   11.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5179    8.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    6.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317    5.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    2.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   12.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    2.4804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8945    0.0000 N   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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  2  0  0  0  0
 14 13  1  0  0  0  0
 14  2  1  0  0  0  0
 15  1  1  1  0  0  0
 11 16  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003071-3D
FYIcenter.com

 41 43  0  0  1  0  0  0  0  0999 V2000
   15.0204    4.5170   -1.0922 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7994    5.4030   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4544    6.4863    0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1011    6.7682    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7259    7.8232    1.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3078    8.0964    1.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2616    7.1416    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1005    7.8587    1.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7944    7.4828    1.9311 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139    6.1065    1.7097 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3579    5.2963    3.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8324    5.5643    3.0917 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4367    6.6901    4.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    6.9344    4.0382 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    8.2379    5.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    7.4344    2.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    5.8322    4.7101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8928    5.9040    1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4968    9.1611    2.1005 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340    9.3328    2.0263 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7160    8.6012    2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0666    8.3171    1.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4272    7.2584    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7485    6.9884    0.9066 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3411    6.1722    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3384    6.0701    1.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1048    8.1555    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9846    5.6490    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    5.6694    3.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6039    4.2364    2.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    4.6503    3.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8811    7.6474    3.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7242    6.4573    5.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    9.1034    4.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    8.0065    5.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    6.7673    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6331    5.0503    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9161    9.9762    2.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4378    9.4200    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8181    8.9272    2.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2993    7.6390    1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10  9  1  0  0  0  0
 10 28  1  6  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

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2023-06-19, 1439👍, 0💬