Molecule FYI-1002967

A

Molecule Summary:

ID: FYI-1002967
Names:
InChIKey: DBKMYJIXKRGPTB-UHFFFAOYSA-N
SMILES: O=c3c(N1CCCCC1)c(C(F)(F)F)c(=O)c4cc2ccccc2cc34

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

Molecule ID: FYI-1002967 Edit

Molecule Structure InChIKey: DBKMYJIXKRGPTB-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c3c(N1CCCCC1)c(C(F)(F)F)c(=O)c4cc2ccccc2cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002967
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 C   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-1002967-3D
FYIcenter.com

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.9516    0.2186    0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.1960    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061    1.4634    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    2.6695   -0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306    2.8381   -1.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    4.2474   -1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3575    5.3174   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847    5.0249    0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    3.6001    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    1.3978    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161    2.6137    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557    2.3955    0.1083 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622    3.4182   -0.9282 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    3.3772    1.2539 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521    0.1008    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2695    0.0087    0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -1.1390    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294   -2.3735    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109   -3.5766    0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8690   -4.8160    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402   -6.0061    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7503   -5.9720    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0834   -4.7458    0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -3.5378    0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1461   -2.2933    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804   -1.0973    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    2.6829   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    2.1105   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    4.4159   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674    4.3377   -2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    5.3548   -0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    6.3022   -1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    5.7474    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    5.1515    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559    3.4769    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    3.4031    1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0191   -2.3975    0.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -4.8661    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626   -6.9628    0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840   -6.8999    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -4.7422    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0568   -2.2534    0.0700 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
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  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 37  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 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 864👍, 0💬