Molecule FYI-1002789

A

Molecule Summary:

ID: FYI-1002789
Names:
InChIKey: BPEMWVMSSKKVLU-RCCKNPSSSA-N
SMILES: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(Br)cc3

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002789 Edit

Molecule Structure InChIKey: BPEMWVMSSKKVLU-RCCKNPSSSA-N

Molecule Structure SMILES String: Cc2nn(C(=O)c1ccccc1F)c(=O)c2=NNc3ccc(Br)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002789
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.1682    7.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6323    2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    5.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    6.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9322    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1093    9.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   11.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711   11.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940   10.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863   10.4203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13  3  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002789-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    2.5607    0.3220    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -0.1355    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -1.3637    0.1189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.3595    0.0917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918   -2.5556   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.6102   -0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -3.8304   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -3.9494   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070   -5.1202   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -6.2120   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286   -6.1334    0.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -4.9468    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -4.9045    1.3370 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -0.0767    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    0.3659    0.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.7951    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320    2.0800   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    2.7973   -0.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    4.2015   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405    4.8978   -0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    6.2955   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9159    7.0091   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    8.8982   -0.2126 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    6.3405    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    4.9423    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -0.5443   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897    0.9202    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216    0.9200   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949   -3.1268   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413   -5.1728   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4632   -7.1236   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -6.9866    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175    2.3813    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1702    4.3508   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    6.8080   -0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0495    6.8911    0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0881    4.4335    0.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  3  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2197👍, 0💬