Molecule FYI-1006624

A

Molecule Summary:

ID: FYI-1006624
Names:
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
SMILES: C#Cc3cccc(Nc1ncnc2cc(OCCOC)c(OCCOC)cc12)c3

Received at FYIcenter.com on: 2024-01-05

Molecule ID: FYI-1006624 Edit

Molecule Structure InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N

Molecule Structure SMILES String: C#Cc3cccc(Nc1ncnc2cc(OCCOC)c(OCCOC)cc12)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006624
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.0000    0.0000 C   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  3  0  0  0  0
 16 13  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 11  1  0  0  0  0
 19  9  2  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
 22  8  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  6  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006624-3D
FYIcenter.com

 52 54  0     0  0  0  0  0  0999 V2000
   -2.4158   -1.4991   -0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833    0.8252   -0.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3506   -2.6934    0.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5545    0.9800    0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.1680   -1.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    3.2230   -0.0628 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    2.1199   -0.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    0.8892   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341    2.0714   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7430   -0.3357   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259    0.8282   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -0.3090   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297    0.9839   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    2.0160   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -2.6027   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -0.5763   -0.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3551    1.7494    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683    3.1847   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3264   -3.4670    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6535    1.1760    1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592   -0.1864    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082   -1.3722   -1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -0.5924    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8034   -1.7783   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -1.3882   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -3.4491    0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7846    0.4219    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2422   -0.1932    2.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7362    0.1422    3.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -1.2276   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2397    2.9441    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.6880   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595   -2.2443    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889   -3.1845   -0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    1.9320    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5546    2.6884    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945    4.1154   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -3.8115   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -4.3341    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4614    0.2098    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0950    1.8640    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    0.4223    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742   -1.6827   -2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3656   -2.3979   -1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3873   -1.7128    0.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2859   -2.8122    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566   -4.3180    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9351   -3.7699   -0.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6198   -0.5577    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2776    1.0926    1.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4356    0.2945   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1742    0.4396    4.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 20  1  0  0  0  0
  4 27  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  2  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  3  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-15, 1201👍, 0💬