Molecule FYI-1002998

A

Molecule Summary:

ID: FYI-1002998
Names:
InChIKey: GVFHRDRUVCNMGA-LLVKDONJSA-N
SMILES: N#Cc3cc(c2cc(C(=O)N1CC[C@@H](O)C1)[nH]n2)ccc3O

Received at FYIcenter.com on: 2023-05-04

Molecule ID: FYI-1002998 Edit

Molecule Structure InChIKey: GVFHRDRUVCNMGA-LLVKDONJSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(C(=O)N1CC[C@@H](O)C1)[nH]n2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002998
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6407    2.9624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    5.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    7.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    8.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    8.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    9.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5970   10.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199   11.7473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047   10.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    9.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    7.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956    5.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    2.9624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    1.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   12.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   13.3190    0.0000 N   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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  2  0  0  0  0
 14 13  1  0  0  0  0
 14  3  1  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 20 18  1  0  0  0  0
 20 15  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002998-3D
FYIcenter.com

 36 38  0  0  1  0  0  0  0  0999 V2000
    3.9324   -1.7611   -3.5291 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -1.2884   -2.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7380   -0.6605   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    0.5330   -1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191    1.1615   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6565    2.4223   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333    3.4054    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3844    4.4860    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170    5.8351    0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6125    6.4590    0.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234    6.4349    1.3492 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    7.8602    1.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4451    8.1191    2.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    6.9773    2.2046 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7400    7.2786    1.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    5.8172    1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8134    4.0335   -1.0735 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292    2.8202   -1.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204    0.5923    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937   -0.5935    1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4623   -1.2185   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663   -2.3904    0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6659    0.9830   -2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2757    3.3520    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772    8.4053    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5991    8.1296    2.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    9.1038    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7499    8.0524    3.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7910    6.7520    3.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3529    7.2888    0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9783    5.0915    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    5.3432    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    4.5453   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9595    1.0600    1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -1.0096    2.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375   -2.6883    0.9357 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 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  1  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2018👍, 0💬