Molecule FYI-1005138

A

Molecule Summary:

ID: FYI-1005138
Names:
InChIKey: ONIIYNWYRYYZQS-UHFFFAOYSA-N
SMILES: CC5(c4cc(S(=O)(=O)C3CCN(c2cnc1ccccc1n2)CC3)ccc4O)CCCCCC5

Received at FYIcenter.com on: 2023-10-16

Molecule ID: FYI-1005138 Edit

Molecule Structure InChIKey: ONIIYNWYRYYZQS-UHFFFAOYSA-N

Molecule Structure SMILES String: CC5(c4cc(S(=O)(=O)C3CCN(c2cnc1ccccc1n2)CC3)ccc4O)CCCCCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1005138
FYIcenter.com

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    6.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0297    4.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5598    6.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9464    5.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8067    6.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2803    8.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936    8.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334    7.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1406    9.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0355    7.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1731    6.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0628    8.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3919    9.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0129    9.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9642    8.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8871    6.1950    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005138-3D
FYIcenter.com

 67 71  0  0  0  0  0  0  0  0999 V2000
    0.8641   -0.1809   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.1508   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7335    0.0321    1.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4669   -0.9391    1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -0.6482    3.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -1.8286    4.0046 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6298   -1.1818    5.1935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3407   -3.0530    4.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -2.1427    2.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4956   -3.1037    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832   -2.4424    4.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9398   -1.1868    4.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1278   -0.7792    4.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519    0.5516    4.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6739    0.9713    5.3469 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6081    0.0146    5.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9160    0.3451    5.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9122   -0.6324    5.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949   -1.9618    5.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2776   -2.3060    5.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2903   -1.3419    5.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0611   -1.7234    4.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0549   -0.2167    3.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1936   -0.8976    2.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411    0.5546    3.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    1.4754    3.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    1.2223    1.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519    2.1782    1.3546 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    1.0345   -1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    1.3500   -0.8399 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670    0.5685   -1.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852   -0.8483   -2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -1.6781   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295   -1.4909   -0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.7644   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -0.9645    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -0.3757   -1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -1.9259    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186   -2.6559    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471   -3.4839    2.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983   -3.9779    3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1657   -3.1697    4.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8312   -2.2640    5.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7278    1.3486    4.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1677    1.3889    5.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9345   -0.3479    6.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3544   -2.7337    5.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0211   -3.3468    5.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6442    0.5461    2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4400    0.3044    4.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8614   -1.2151    1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.1781    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1447    0.7766    4.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576    2.3968    3.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441    2.9368    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4168    1.9487   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    0.8550   -2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    1.2247    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4179   -1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153    0.5376   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    1.1372   -2.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0051   -1.3552   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -0.8232   -2.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -1.4899   -0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -2.7368   -1.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175   -2.3335   -0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038   -1.6082   -1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  2  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 34  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 1073👍, 0💬