Molecule FYI-1011800

A

Molecule Summary:

ID: FYI-1011800
Names:
InChIKey: GXQRZNIHLUJYKS-UZWMFBFFSA-N
SMILES: C/C(=N\\OC(CCCc1ccc(F)cc1)c4ccc(OCc3ccc2ccccc2n3)cc4)C(=O)O

Received at FYIcenter.com on: 2024-08-11

Molecule ID: FYI-1011800 Edit

Molecule Structure InChIKey: GXQRZNIHLUJYKS-UZWMFBFFSA-N

Molecule Structure SMILES String: C/C(=N\OC(CCCc1ccc(F)cc1)c4ccc(OCc3ccc2ccccc2n3)cc4)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1011800
FYIcenter.com

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   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
    7.2746    1.4000    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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    4.2000    0.0000 F   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
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    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
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  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  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  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
 30 25  1  0  0  0  0
 31 30  2  0  0  0  0
 31 22  1  0  0  0  0
 32 19  1  0  0  0  0
 33 32  2  0  0  0  0
 33 16  1  0  0  0  0
 34  2  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011800-3D
FYIcenter.com

 63 66  0     1  0  0  0  0  0999 V2000
    5.6540   -6.5761    1.0546 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    3.0753   -0.6722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.2471    0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185    7.1801    0.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0471    6.3382    1.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367    4.0063    0.2998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -0.0623   -0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321    0.9001   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    1.7887   -0.0391 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1277   -0.4864   -0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1197   -1.3569   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777    1.2514    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -2.7534   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    1.0380    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447    0.9622   -1.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829    0.5354    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    0.4597   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   -3.7748   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242   -3.0234    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159    0.2463    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660   -5.0662   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564   -4.3147    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9748   -0.5179   -0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5273   -5.3361    0.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522   -1.0046   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8958   -1.8245    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5728   -0.4637   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5714   -2.3575   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    5.1886   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8658   -2.7680   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2168   -2.2080    0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5965    0.4731   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2209   -1.2499    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9099    0.0922    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    5.5488   -1.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    6.3070    0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.8001   -1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.4114   -0.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    1.9108    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -0.3746    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -1.0091   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037   -0.8705   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075   -1.4190   -2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    1.2584    2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    1.1307   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7173    0.3711    2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9615    0.2585   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -3.5762   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745   -2.2354    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -5.8616   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1042   -4.5252    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    0.3981   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4479   -1.2813   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -3.0845   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0669   -3.8285    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4710   -3.2561    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3788    1.5309   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2404   -1.5499    0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6871    0.8465    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148    5.4451   -1.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834    4.8884   -2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    6.5797   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    7.9243    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4 36  1  0  0  0  0
  4 63  1  0  0  0  0
  5 36  2  0  0  0  0
  6 29  2  0  0  0  0
  7 25  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  0  0  0  0
 16 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  2  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  2  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1731👍, 0💬