Molecule FYI-1006127

A

Molecule Summary:

ID: FYI-1006127
Names:
InChIKey: JMFDBNTUXHOTHS-UHFFFAOYSA-N
SMILES: O=C(Nc3ccc(OCc2ccc(OCC1CCCCC1)cc2)cc3)Nc4ccnc(Cl)c4

Received at FYIcenter.com on: 2023-11-27

Molecule ID: FYI-1006127 Edit

Molecule Structure InChIKey: JMFDBNTUXHOTHS-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc3ccc(OCc2ccc(OCC1CCCCC1)cc2)cc3)Nc4ccnc(Cl)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006127
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249   15.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   17.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4368    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 27 28  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006127-3D
FYIcenter.com

 61 64  0  0  0  0  0  0  0  0999 V2000
   -2.5262   -2.6819    4.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -2.7609    4.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -1.6704    4.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -0.3243    4.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    0.0632    4.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    1.4278    5.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    2.3876    4.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    3.7070    4.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058    4.5655    4.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9000    5.7993    5.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    5.6738    6.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4529    6.8066    7.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    8.0772    7.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    9.2614    7.7894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733    9.1744    9.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304   10.5918    9.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3940   11.3320    9.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   12.7186   10.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   12.6452   11.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1485   11.9365   11.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1343   10.5443   11.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692    8.2020    5.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    7.0686    4.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102    1.9788    3.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    0.6393    3.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -3.9454    3.7907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -5.1963    3.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -5.2967    3.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -6.5415    3.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -7.6884    3.2919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -7.5718    3.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -9.0696    3.5458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -6.3699    3.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699   -1.8311    3.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982   -0.6581    5.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201    1.7026    5.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    4.8300    3.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2691    4.0894    5.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    4.6856    7.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    6.6605    8.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8849    8.5979    9.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    8.6853    9.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976   11.1520    9.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   11.4347    8.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   10.7491   10.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   13.3582    9.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   13.1855   10.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   13.6558   12.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   12.1081   12.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9440   12.5352   11.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3841   11.8586   12.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302   10.0959   11.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    9.9028   11.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    9.1885    5.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    7.1883    3.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    2.7075    3.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8993    0.3763    3.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989   -3.9316    3.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828   -4.4288    3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -6.6340    3.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -6.3755    3.8828 H   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
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  2  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  2  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  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
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  2  0  0  0  0
 28 29  2  0  0  0  0
 28 59  1  0  0  0  0
 29 30  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-29, 1349👍, 0💬