Molecule FYI-1005643

A

Molecule Summary:

ID: FYI-1005643
Names:
InChIKey: JOIWZPKXCXLHQF-UHFFFAOYSA-N
SMILES: O=C(c1ccc(Br)cc1Br)C6C3c2ccccc2C=CN3C(C(=O)c4ccc(Br)cc4Br)C7c5ccccc5C=CN67

Received at FYIcenter.com on: 2023-11-08

Molecule ID: FYI-1005643 Edit

Molecule Structure InChIKey: JOIWZPKXCXLHQF-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(c1ccc(Br)cc1Br)C6C3c2ccccc2C=CN3C(C(=O)c4ccc(Br)cc4Br)C7c5ccccc5C=CN67

Download SDF Download SVG Structure in 2D SDF:

FYI-1005643
FYIcenter.com

 42 48  0  0  0  0  0  0  0  0999 V2000
   14.5492    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    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
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 11  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
 33 22  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 41  2  0  0  0  0
 42 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005643-3D
FYIcenter.com

 64 70  0  0  1  0  0  0  0  0999 V2000
    3.2829    0.4450    1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433    1.0458    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9397    2.2840    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346    2.7942    0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    3.8476    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057    4.3935    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    5.7647    2.9855 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    3.9306    2.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2891    2.8959    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    2.4939    3.4125 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    0.5435   -0.8938 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0527   -0.8875   -1.2641 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.6026   -1.1112   -1.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   -1.8439   -2.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -2.2501   -3.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.8510   -2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -1.1779   -0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792   -0.9344   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0999   -0.9162    0.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -1.4513    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -1.7211   -0.0639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754   -1.9331    0.1757 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0095   -3.4543    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5031   -3.8963   -1.0366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -4.4167    1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -3.9371    2.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -4.7931    3.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139   -6.1548    3.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941   -7.3155    4.6666 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -6.6635    1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -5.8055    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -6.6863   -0.7897 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7413   -1.0482   -0.8386 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619   -0.9946   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0567   -2.1573   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4464   -2.1018   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854   -0.8806   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3384    0.2866   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    0.2368   -0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    1.5052   -0.6921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9915    1.4924   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    0.3734   -1.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    2.3712   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    4.2262    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    4.3644    3.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    1.3190   -1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6258   -1.2925   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -2.2344   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -2.9192   -3.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1090   -2.1632   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.9816   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -0.5781    1.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -1.5366    1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -1.6474    1.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -2.8872    2.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900   -4.3817    4.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -7.7332    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065   -1.5413   -1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342   -3.1387   -0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0322   -3.0188   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618   -0.8315    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8514    1.2437   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213    2.4309   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4820    2.4374   -1.2144 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 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 45  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  2  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  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 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 42  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 35 59  1  0  0  0  0
 36 37  1  0  0  0  0
 36 60  1  0  0  0  0
 37 38  2  0  0  0  0
 37 61  1  0  0  0  0
 38 39  1  0  0  0  0
 38 62  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 63  1  0  0  0  0
 41 42  1  0  0  0  0
 41 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-13, 2073👍, 0💬