Molecule FYI-1002678

A

Molecule Summary:

ID: FYI-1002678
Names:
InChIKey: UVXGMRHVNQYKMX-UHFFFAOYSA-N
SMILES: CN6CCC(n5cc(c3c(c1coc2ccccc12)c(=O)[nH]c3=O)c4ccc(Br)cc45)CC6

Received at FYIcenter.com on: 2023-04-17

Molecule ID: FYI-1002678 Edit

Molecule Structure InChIKey: UVXGMRHVNQYKMX-UHFFFAOYSA-N

Molecule Structure SMILES String: CN6CCC(n5cc(c3c(c1coc2ccccc12)c(=O)[nH]c3=O)c4ccc(Br)cc45)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1002678
FYIcenter.com

 33 38  0  0  0  0  0  0  0  0999 V2000
   11.5676    7.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552    6.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428    7.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303    6.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9303    5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1428    4.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552    5.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    4.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4390    5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    4.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8940    4.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    5.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    5.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    7.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    8.6548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161    9.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835   10.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140   10.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    9.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9099    8.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    8.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  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
  7  2  1  0  0  0  0
  8  5  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 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 17 11  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 24 18  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  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
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 33 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002678-3D
FYIcenter.com

 55 60  0  0  0  0  0  0  0  0999 V2000
   -2.4545    0.2323    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    0.1561    0.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -1.1254    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -1.2023    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564    0.0138   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    0.0238   -1.8893 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806    0.0448   -2.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    0.0125   -4.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    0.0098   -5.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    1.0504   -5.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406    2.4202   -5.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    3.2983   -5.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579    4.5208   -5.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111    4.4267   -4.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    5.4565   -3.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146    5.1542   -2.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    3.8812   -2.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0701    2.8638   -3.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0510    3.1439   -4.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    0.5063   -6.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    1.1436   -7.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.8372   -6.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2981   -1.2184   -5.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -2.3593   -5.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    0.0120   -4.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    0.0152   -5.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    0.0062   -4.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165   -0.0036   -3.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697   -0.0313   -3.0362 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2956    0.0026   -2.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260    0.0139   -2.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1771    1.2866    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3414    1.3691    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -0.6218    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    0.2421   -1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    1.1389    0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -1.3931   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8994   -1.9175    0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075   -2.1297   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044   -1.2625    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8047   -0.0467   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    0.0761   -2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    3.2165   -6.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    6.4371   -3.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2566    5.9256   -1.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739    3.6762   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255    1.8795   -3.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -1.4730   -7.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293    0.0197   -6.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5344    0.0039   -5.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -0.0037   -1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    2.1782   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314    1.3018    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955    1.6567   -0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    2.2031    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 31  2  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1297👍, 0💬