Molecule FYI-1005512

A

Molecule Summary:

ID: FYI-1005512
Names:
InChIKey: HTIHTSGEYLHHNB-AWEZNQCLSA-N
SMILES: O=C(Nc3ccc2ccc(c1ccc(F)c(F)c1)nc2c3)N4CC[C@H](F)C4

Received at FYIcenter.com on: 2023-11-01

Molecule ID: FYI-1005512 Edit

Molecule Structure InChIKey: HTIHTSGEYLHHNB-AWEZNQCLSA-N

Molecule Structure SMILES String: O=C(Nc3ccc2ccc(c1ccc(F)c(F)c1)nc2c3)N4CC[C@H](F)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005512
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
    8.7976    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726   10.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3871    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1603    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5852    7.0000    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  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  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 10  2  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  1  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
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 14  2  0  0  0  0
 22 12  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 10  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26  8  1  0  0  0  0
 27  7  2  0  0  0  0
 27  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005512-3D
FYIcenter.com

 43 46  0  0  1  0  0  0  0  0999 V2000
    1.1315   -0.3084   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453   -0.1291   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    0.9589   -0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    1.9891   -1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    2.5911   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    3.5826   -1.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9552    3.9433   -2.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572    4.8887   -3.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745    5.1815   -4.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    4.5296   -5.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    4.7355   -6.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    4.6227   -7.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350    4.7993   -8.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084    5.0886   -9.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    5.2476  -10.6575 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7664    5.2077   -9.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    5.4850  -10.0288 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    5.0328   -7.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    3.6442   -4.5927 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    3.3468   -3.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794    2.4052   -2.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1721   -1.0409    0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -0.9279    0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9594   -2.1432    1.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -3.1390    1.2831 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1559   -3.7840    0.1222 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -2.2583    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228    0.7358   -1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    2.3014    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564    4.0505   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    5.3800   -3.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    5.9086   -5.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3410    4.3898   -6.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0879    4.7063   -8.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    5.1128   -7.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6492    1.9269   -3.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    0.0110    1.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -0.9315   -0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -1.8702    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -2.5246    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -3.8923    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767   -1.9771    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802   -2.7113    0.4182 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 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  1  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 1838👍, 0💬