Molecule FYI-1004271

A

Molecule Summary:

ID: FYI-1004271
Names:
InChIKey: XDVVCOBIEUNDAC-UHFFFAOYSA-N
SMILES: O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1F)c2ccccc2)NC3CCCCC3

Received at FYIcenter.com on: 2023-08-24

Molecule ID: FYI-1004271 Edit

Molecule Structure InChIKey: XDVVCOBIEUNDAC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1F)c2ccccc2)NC3CCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004271
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   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
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   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
    1.2125    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
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    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
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 14  4  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
 19 18  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  1  0  0  0  0
 24 19  1  0  0  0  0
 25 17  2  0  0  0  0
 26 15  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004271-3D
FYIcenter.com

 57 59  0  0  0  0  0  0  0  0999 V2000
    4.5373   -1.0483    0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -1.4275    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785   -0.5827   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863   -1.1768   -2.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5807   -1.0520   -2.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.3556   -3.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -0.6174   -0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -0.6400   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2425   -1.7949   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -1.7699   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.6009   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8204   -0.6102   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450   -1.3625    0.4363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5588    0.2384   -1.1698 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9618    0.0845   -1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    0.5512   -0.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    0.5154   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417    1.6362   -1.4575 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.6027   -3.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -1.0535   -4.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -1.4649   -5.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -2.4444   -5.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -3.0078   -4.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -2.5784   -3.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651   -2.4837    0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1581   -3.2342    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919   -4.4649    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -5.3420    2.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506   -5.7314    3.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -4.5049    3.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9079   -3.6365    2.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.0908   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    0.2249   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    0.3952   -0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3255   -1.2842   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.7141   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1594   -2.6645    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2161    0.6144   -2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0415   -0.5883   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    1.4890   -1.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -0.2801   -4.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -1.0218   -6.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652   -2.7730   -6.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -3.7920   -4.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -3.0516   -2.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -2.9242   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7712   -2.5803    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9264   -4.1550    0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -5.0626    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -4.8105    3.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -6.2491    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -6.3056    4.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -6.3866    2.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -3.9154    4.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128   -4.8206    4.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -2.7376    2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -4.1837    1.8196 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 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1306👍, 0💬