Molecule FYI-1002524

A

Molecule Summary:

ID: FYI-1002524
Names:
InChIKey: NWONURPASUZROX-UHFFFAOYSA-O
SMILES: CN4C=NC(C[NH2+]Cc3ncc(c2cccc(OCc1cccc(F)c1)c2)cn3)C4

Received at FYIcenter.com on: 2023-04-07

Molecule ID: FYI-1002524 Edit

Molecule Structure InChIKey: NWONURPASUZROX-UHFFFAOYSA-O

Molecule Structure SMILES String: CN4C=NC(C[NH2+]Cc3ncc(c2cccc(OCc1cccc(F)c1)c2)cn3)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002524
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   17.9774    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1899    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1899    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3402    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.5166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    0.7000    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  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  1  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002524-3D
FYIcenter.com

 55 58  0  0  1  0  0  0  0  0999 V2000
   10.7579    4.7126    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6690    3.7733    1.3124 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6460    3.7250    0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588    2.7801    0.5880 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    2.0607    1.8164 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3840    2.4761    2.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554    2.2140    2.6324 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9658    2.6556    3.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    4.1515    3.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7142    4.9195    2.8143 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510    6.2583    3.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    6.8720    4.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    8.3317    4.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    9.1402    3.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0126   10.5162    3.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   11.1213    4.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7326   10.3535    5.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   10.8220    6.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   12.2152    6.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7738   12.6177    7.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7517   13.6113    7.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5199   14.0734    8.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177   13.5518    9.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538   12.5743   10.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1505   12.0793   11.2606 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   12.1066    8.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    8.9729    5.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    5.9651    5.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974    4.6174    5.1008 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    2.5302    2.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6131    5.5286    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7123    4.2232    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8141    5.1524    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    4.4875   -0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2201    0.9783    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736    3.5517    3.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6153    1.9153    3.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    1.2323    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    2.7540    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    2.1176    4.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5431    6.8437    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    8.7114    2.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966   11.1158    3.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008   12.1855    5.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9794   12.8320    6.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928   12.4105    5.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072   14.0457    6.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2648   14.8497    8.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986   13.9117   10.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152   11.3551    9.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    8.4081    5.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    6.2991    6.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4220    1.8386    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9800    2.6511    3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 29  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
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 24 25  1  0  0  0  0
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 26 51  1  0  0  0  0
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 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 3379👍, 0💬