Molecule FYI-1001941

Home > Molecule

A

Molecule Summary:

ID: FYI-1001941
SMILES: OC(C(Br)=CC(/C=N/C1=CC=C2NC(C3=CC=CC=C3)=NC2=C1)=C4O)=C4Br

Received at FYIcenter.com on: 2023-01-02

Molecule ID: FYI-1001941 Edit

Molecule Structure SMILES String: OC(C(Br)=CC(/C=N/C1=CC=C2NC(C3=CC=CC=C3)=NC2=C1)=C4O)=C4Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1001941
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   12.9705   10.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7580    9.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456   10.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456   11.4530    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3332    9.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3332    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208    7.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082    7.9531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    7.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    7.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    3.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    7.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    5.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7580    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9705    7.2531    0.0000 Br  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  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 14  2  0  0  0  0
 22 21  1  0  0  0  0
 22 12  1  0  0  0  0
 23 22  2  0  0  0  0
 23  9  1  0  0  0  0
 24  6  2  0  0  0  0
 25 24  1  0  0  0  0
 26  2  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001941-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.3321    0.4542    1.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    0.3656    1.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162    1.4152    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    2.9852    2.4140 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    1.3323    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    0.1873    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9573    0.1813    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.8662    0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9827   -0.8071    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574   -1.5205   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8126   -1.5776   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6780   -0.8914   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0312   -0.7430   -0.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4408    0.0166    0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8619    0.3572    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2570    1.5200    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6049    1.9057    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5725    1.1297    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2040   -0.0582    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8632   -0.4465    0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3815    0.3969    1.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2783   -0.1737    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015   -0.1324    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.8740    0.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -2.0034   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682   -0.7832    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -2.2099    0.0796 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    1.3139    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    2.1591    1.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    1.1202    1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477   -2.0514   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1646   -2.1323   -2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6362   -1.1075   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5150    2.1505    1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9007    2.8264    1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6123    1.4472    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9521   -0.6784   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6172   -1.3904   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5773    0.4097    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1840   -1.9131   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-01-08, 314👍, 0💬