Molecule FYI-1002583

A

Molecule Summary:

ID: FYI-1002583
Names:
InChIKey: GEPBOQNSKJBXSZ-IBGZPJMESA-N
SMILES: O=C3c1ccccc1[C@@H](Nc2cc(F)ccc2F)N3c4ccc(Cl)cc4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002583 Edit

Molecule Structure InChIKey: GEPBOQNSKJBXSZ-IBGZPJMESA-N

Molecule Structure SMILES String: O=C3c1ccccc1[C@@H](Nc2cc(F)ccc2F)N3c4ccc(Cl)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002583
FYIcenter.com

 26 29  0  0  1  0  0  0  0  0999 V2000
    7.0962    7.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0330    6.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2310    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2942    5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7268    7.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    3.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5310    3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005    2.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    5.8395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    7.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    7.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    9.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   10.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    9.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5904    7.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    7.2395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277   10.0395    0.0000 F   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  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
  7 18  1  6  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002583-3D
FYIcenter.com

 39 42  0     1  0  0  0  0  0999 V2000
    5.7595    2.9849   -0.0604 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299    1.0555    2.7466 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292    2.9589   -2.2142 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -2.8687    0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730   -0.8495   -0.1529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    0.3928    0.5821 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.4852   -0.4411 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8210   -1.8060   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -2.8180   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028   -2.2275    0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    0.0544   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.1025   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3080   -4.1428    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    1.1963    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633   -3.4347   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6486   -4.4465   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244   -0.1715    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.1862   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5414    1.5175    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0832    1.6832   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4846    0.7345    0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    2.0925   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4513    1.8665   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    2.4915   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6669    2.3257    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    2.8125    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -0.0861   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    0.1777    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8652   -1.3319   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -4.9218    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -3.6927   -0.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9905   -5.4754   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738   -1.0148    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4684    1.3896   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4863    1.4772   -1.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3261    0.5511    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    2.9693   -1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    2.5756    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8766    3.4416   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
$$$$

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2023-04-17, 1256👍, 0💬