Molecule FYI-1003068

A

Molecule Summary:

ID: FYI-1003068
Names:
InChIKey: HEGLEWIXAZYZFS-JQWIXIFHSA-N
SMILES: N#Cc3cc(c2cc(N[C@H]1CC[C@H](C(N)=O)C1)[nH]n2)ccc3O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003068 Edit

Molecule Structure InChIKey: HEGLEWIXAZYZFS-JQWIXIFHSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(N[C@H]1CC[C@H](C(N)=O)C1)[nH]n2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003068
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.6434    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760    4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    7.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587    6.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3817    8.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    9.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   10.4684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4200    9.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8504   10.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970    8.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434    5.9377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    4.6063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   12.0400    0.0000 N   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  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  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  2  0  0  0  0
 14 13  1  0  0  0  0
 14  2  1  0  0  0  0
 15  1  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 11 23  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003068-3D
FYIcenter.com

 40 42  0  0  1  0  0  0  0  0999 V2000
   14.7277    7.0640    7.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5121    7.5767    6.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1733    8.1832    4.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8476    8.1273    4.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4789    8.6952    3.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0904    8.6307    2.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    7.6596    3.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    8.0721    2.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6577    7.6381    2.3998 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1218    6.8830    3.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1419    7.6955    4.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9732    8.6748    4.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055    8.0552    3.7001 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5915    7.9825    4.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    9.1936    4.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    6.9423    4.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    6.6860    3.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    9.1904    1.6891 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5774    9.5545    1.8347 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4619    9.3344    2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7887    9.3963    2.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1386    8.8148    4.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4348    8.8585    4.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    7.6511    4.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299    6.7852    3.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501    7.2238    1.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    5.9244    3.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0827    8.2153    5.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9539    7.0237    5.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295    9.6423    4.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    8.8528    5.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    8.6735    2.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    9.1917    4.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   10.0784    4.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    6.3735    2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2565    5.9091    4.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793    9.7746    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1952    9.7888    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5250    9.9017    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9917    9.2654    3.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10  9  1  0  0  0  0
 10 27  1  1  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  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  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2836👍, 0💬