Molecule FYI-1003282

A

Molecule Summary:

ID: FYI-1003282
Names:
InChIKey: HPALFCWABGLJEJ-UHFFFAOYSA-N
SMILES: COc3cccc(c2ncc(c1ccc(OC)c(OC)c1OC)o2)c3OC

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003282 Edit

Molecule Structure InChIKey: HPALFCWABGLJEJ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2ncc(c1ccc(OC)c(OC)c1OC)o2)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003282
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.4497    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2856    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2726    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    7.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7031    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4877    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2343    3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6266    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7030    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0349    7.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    7.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    8.4797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    6.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    8.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9757    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  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003282-3D
FYIcenter.com

 48 50  0     0  0  0  0  0  0999 V2000
   -0.2216    0.1400    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -1.5452    0.5024 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -2.0443   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    0.0535   -0.5790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9632    1.7786   -0.0401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1299    0.1473   -0.5388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3549    1.8706    1.0621 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.8079    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    1.0988    0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5416   -0.5042    0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641   -0.1470    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4167    0.6766    0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -0.7624   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    1.8617   -0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    0.2913   -0.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8078    0.4228   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    2.1469    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832    1.6035   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217   -1.5344    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9092   -0.3950   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5231   -2.3522    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -1.7824   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -1.9317    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -2.7586   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8933    1.1870   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    2.4312   -1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2021   -0.7602   -0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    2.8923   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    3.0765    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    2.4707   -0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679   -2.0089    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -3.4325    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5766   -2.4794   -0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -2.7338    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285   -2.3094    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -1.0947    2.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -3.7612   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2751   -2.8513   -1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -2.2601   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9056    0.8136   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565    1.8575    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740    1.7070   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8572    3.5089   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601    2.2254   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5182    2.1150   -2.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0956   -0.1577   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0234   -1.3616   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4199   -1.3766    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 19  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 557👍, 0💬