Molecule FYI-1002612

A

Molecule Summary:

ID: FYI-1002612
Names:
InChIKey: ARTLCSNTAQYVNK-XUUQEUKMSA-N
SMILES: COc4ccc([C@H]3OC(=O)C2CCC(=O)N(c1cccc(C(F)(F)F)c1)C2[C@@H]3Br)cc4

Received at FYIcenter.com on: 2023-04-13

Molecule ID: FYI-1002612 Edit

Molecule Structure InChIKey: ARTLCSNTAQYVNK-XUUQEUKMSA-N

Molecule Structure SMILES String: COc4ccc([C@H]3OC(=O)C2CCC(=O)N(c1cccc(C(F)(F)F)c1)C2[C@@H]3Br)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002612
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
    9.6996    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.1000    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
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    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
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   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
    1.2125    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   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
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    1.5876    0.0000 F   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  6  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15  9  1  0  0  0  0
 15 16  1  1  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  1  0  0  0  0
 31 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002612-3D
FYIcenter.com

 50 53  0  0  1  0  0  0  0  0999 V2000
    9.8266   -0.3265   -6.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3098    0.9203   -6.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3378    1.4940   -5.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8398    0.9830   -4.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251    1.6576   -3.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2802    2.8527   -4.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    3.5071   -3.6248 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5048    4.8418   -3.2911 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722    5.4887   -2.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    5.9767   -1.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2867    5.6797   -3.3152 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2334    6.3625   -2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    6.6596   -3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    5.5208   -4.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739    5.5188   -4.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    4.6432   -4.6103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516    4.4339   -6.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5291    5.5265   -6.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    5.3258   -8.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    4.0314   -8.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4381    2.9292   -7.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4629    1.5151   -8.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4370   -9.8018 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    0.7749   -7.8849 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.8405   -8.2214 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    3.1523   -6.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999    4.3510   -3.8081 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7958    3.4397   -4.4232 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2088    1.5361   -4.2998 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8072    3.3783   -5.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8242    2.6981   -6.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750   -0.6620   -6.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0419   -1.0893   -6.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3260   -0.2163   -5.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    0.0562   -4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    1.2208   -2.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    2.9860   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231    6.3357   -4.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    7.2982   -2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    5.7235   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956    7.4953   -3.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800    6.9718   -2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5630    6.5438   -6.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    6.1797   -8.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    3.8870   -9.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    2.3084   -5.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126    3.8280   -2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    3.6608   -5.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    4.3093   -5.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2150    3.1103   -7.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5 36  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7  6  1  0  0  0  0
  7 37  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  6  0  0  0
 30 31  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-17, 1604👍, 0💬