Molecule FYI-1006821

A

Molecule Summary:

ID: FYI-1006821
Names:
InChIKey: QAUWUDVAJDRMLA-UHFFFAOYSA-N
SMILES: CN(C)CCSSCCNC(=O)c3cn(Cc2cccc(Oc1ccccc1)c2)nn3

Received at FYIcenter.com on: 2024-01-18

Molecule ID: FYI-1006821 Edit

Molecule Structure InChIKey: QAUWUDVAJDRMLA-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)CCSSCCNC(=O)c3cn(Cc2cccc(Oc1ccccc1)c2)nn3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006821
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    9.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   10.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   11.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   12.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9263   13.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   14.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2804   11.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270    9.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041    8.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    6.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.2543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    2.9229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  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  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 18  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 16  1  0  0  0  0
 29 14  1  0  0  0  0
 30 29  2  0  0  0  0
 30 12  1  0  0  0  0
 31 11  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006821-3D
FYIcenter.com

 58 60  0  0  0  0  0  0  0  0999 V2000
    5.6096    1.4292   -3.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2268    0.1181   -3.6022 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891   -0.5200   -4.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592    0.2786   -2.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405   -1.0535   -2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6577   -0.7947   -1.4788 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3511   -2.7277   -1.2831 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7747   -3.2090   -2.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7926   -2.2905   -3.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0221   -2.6551   -5.0551 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2123   -2.1961   -6.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2277   -1.4911   -5.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6417   -2.6240   -7.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0903   -2.2754   -8.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8641   -2.9233   -9.5316 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8031   -2.8291  -10.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9345   -3.8955  -11.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519   -5.2536  -11.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5355   -6.2317  -12.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4852   -5.8672  -12.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0881   -4.5304  -13.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197   -4.0841  -13.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -4.8909  -13.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -5.8062  -13.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3594   -6.6283  -13.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6857   -6.4892  -14.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945   -5.5199  -15.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2074   -4.7224  -15.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8386   -3.5453  -12.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8547   -3.6142   -8.9314 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7198   -3.4497   -7.6220 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700    1.3235   -4.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2660    2.1045   -4.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.9037   -2.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5706   -0.5713   -5.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8122   -1.5582   -4.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475    0.0165   -5.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    0.7700   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1650    0.9398   -3.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4433   -1.5502   -3.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4565   -1.7063   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8499   -3.2740   -3.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1730   -4.2296   -2.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7585   -2.3467   -3.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4621   -1.2476   -3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8070   -3.2460   -5.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2611   -1.6378   -8.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8251   -2.9080  -11.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4386   -1.8243  -11.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0783   -5.5628  -10.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023   -7.2799  -12.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720   -6.6415  -13.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9385   -5.9109  -12.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0395   -7.3771  -12.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -7.1289  -14.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -5.3901  -16.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -3.9745  -15.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5640   -2.5019  -12.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 11  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  2  0  0  0  0
 18 19  2  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  2  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  2  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 2169👍, 0💬