Molecule FYI-1001436

Home > Molecule

A

Molecule Summary:

ID: FYI-1001436
SMILES: C1=CN=C(N=C1)N2C([C@H](C)NC(=O)C3=CC(OC(F)(F)F)=CC(S(=O)(C)=O)=C3)=NC(=N2)C4CC4

Received at FYIcenter.com on: 2022-07-25

Molecule ID: FYI-1001436 Edit

Molecule Structure SMILES String: C1=CN=C(N=C1)N2C([C@H](C)NC(=O)C3=CC(OC(F)(F)F)=CC(S(=O)(C)=O)=C3)=NC(=N2)C4CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001436
FYIcenter.com

 34 37  0  0  1  0  0  0  0  0999 V2000
   13.0641    9.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326    9.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4415    7.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8134    7.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045    8.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908    5.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    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
    8.4871    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.0000    0.0000 O   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
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 O   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
    1.9124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    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
    4.8497    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.4000    0.0000 O   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
    6.2497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582    3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1297    1.1147    0.0000 C   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  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  1  1  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 16  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 24  2  0  0  0  0
 28 23  2  0  0  0  0
 28 14  1  0  0  0  0
 29  8  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31  7  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001436-3D
FYIcenter.com

 53 56  0  0  1  0  0  0  0  0999 V2000
   -1.2305    8.1117    4.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    6.9686    3.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117    5.8299    3.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    5.8354    3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    6.9056    3.5246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    8.0203    3.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1014    4.6771    2.6609 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304    3.5019    2.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1047    3.0822    2.3517 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2262    3.5044    1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1261    1.6203    2.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013    0.8915    3.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    1.3821    4.5571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -0.5788    3.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5119   -1.1338    2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754   -2.5094    1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -3.1574    0.7265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -2.5879   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3625   -1.5224   -0.3809 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428   -2.2139   -1.2198 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -3.5310   -1.2130 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -3.3214    3.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -2.7579    4.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -3.7733    5.7461 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   -5.0594    5.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -2.9761    6.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962   -3.6723    6.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497   -1.3915    4.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4627    2.7505    1.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110    3.4515    1.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    4.6218    2.4608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644    2.9200    1.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1833    1.4169    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0164    2.1247    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404    9.0227    4.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    6.9360    3.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385    8.8681    4.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775    3.4350    3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    3.0894    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    3.1244    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    4.5903    1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7257    1.1994    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631   -0.4674    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -4.3909    2.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485   -2.9137    6.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670   -3.5804    7.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -1.9815    7.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0466   -0.9496    5.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8116    3.5527    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1690    1.0460    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3742    0.7774    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8868    2.2450   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0918    1.9719   -0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8 29  2  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
  9 38  1  1  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 49  1  0  0  0  0
 33 34  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-08-27, 2361👍, 0💬