Molecule FYI-1002999

A

Molecule Summary:

ID: FYI-1002999
Names:
InChIKey: IGEKFPGSQLSKGO-GJZGRUSLSA-N
SMILES: Oc3c(F)cc(c2ccc(N[C@H]1CCCC[C@@H]1O)nc2)cc3F

Received at FYIcenter.com on: 2023-05-04

Molecule ID: FYI-1002999 Edit

Molecule Structure InChIKey: IGEKFPGSQLSKGO-GJZGRUSLSA-N

Molecule Structure SMILES String: Oc3c(F)cc(c2ccc(N[C@H]1CCCC[C@@H]1O)nc2)cc3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1002999
FYIcenter.com

 23 25  0  0  1  0  0  0  0  0999 V2000
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   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
    8.4871    3.5000    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
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   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    5.6000    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
    1.2125    3.5000    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    3.5000    0.0000 O   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
    6.0622    3.5000    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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 F   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  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  6  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
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 19 10  1  0  0  0  0
 20 19  2  0  0  0  0
 20  7  1  0  0  0  0
 21  6  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002999-3D
FYIcenter.com

 41 43  0  0  1  0  0  0  0  0999 V2000
   -0.0737   -2.1238    0.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -0.7578    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935   -0.0411   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -0.6983   -0.9394 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.3528   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    2.0775    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    3.5539    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4091    4.2533   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949    5.6466   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328    6.3488   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145    7.7355   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2128    8.4906    1.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0489    8.3075    2.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    9.3497    3.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   10.7622    2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663   10.9529    1.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4634    9.9752    0.8196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7881   10.1327    0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6765    5.7123    1.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6747    4.3504    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    1.3341    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -0.0646    0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -0.7283    1.1073 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7545   -2.4075   -0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    1.8619   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553    3.7311   -1.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    6.1793   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4662    8.1418   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    8.1282    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9384    8.3294    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    7.3119    2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092    9.2208    3.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767    9.1906    3.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8885   10.9442    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2415   11.4894    3.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654   11.9812    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   10.8265    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   10.2606    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4097    9.7197    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276    3.9106    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    1.8226    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  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 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  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 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 29  1  1  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  6  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1780👍, 0💬