Molecule FYI-1002966

A

Molecule Summary:

ID: FYI-1002966
Names:
InChIKey: YVFYJBJKGOJSTN-UHFFFAOYSA-N
SMILES: O=c3c(N1CCOCC1)c(C(F)(F)F)c(=O)c4cc2ccccc2cc34

Received at FYIcenter.com on: 2023-05-02

Molecule ID: FYI-1002966 Edit

Molecule Structure InChIKey: YVFYJBJKGOJSTN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c3c(N1CCOCC1)c(C(F)(F)F)c(=O)c4cc2ccccc2cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002966
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    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
    1.2124    4.9000    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
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    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
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    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
    6.0622    2.1000    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
    7.2746    4.2000    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
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  2 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8 11  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002966-3D
FYIcenter.com

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.0224    0.0662    0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    0.0470    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    1.3138    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    2.5150   -0.0457 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    2.7499   -1.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    4.2152   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    5.1265   -0.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2240    4.8674    0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    3.4197    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148    1.2549    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2646    2.4815    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062    2.2844    0.1178 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    3.2867   -0.9185 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    3.2389    1.2608 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270   -0.0382    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -0.1211    0.1703 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -1.2817    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0065   -2.5173    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845   -3.7201    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344   -4.9650    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -6.1513    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -6.1074    0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476   -4.8786    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8720   -3.6774    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2210   -2.4347    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -1.2420    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3886    2.5636   -0.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    2.0856   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    4.4402   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    4.4002   -2.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    5.5716    1.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    5.0694    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    3.2435    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    3.2403    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963   -2.5418    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210   -5.0204    0.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -7.1085    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -7.0314    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -4.8675    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -2.3929    0.0626 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 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  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 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2508👍, 0💬