Molecule FYI-1000432

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Molecule Summary:

ID: FYI-1000432
SMILES: Oc1ccccc1C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

Received at FYIcenter.com on: 2021-06-24

Molecule ID: FYI-1000432 Edit

Molecule Structure SMILES String: Oc1ccccc1C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000432
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.4634    3.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    5.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    7.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    7.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    7.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    5.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    5.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    3.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    3.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    7.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8505    0.0000 C   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  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
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000432-3D
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
   -1.8185    2.2785    0.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.0946    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -0.0745    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -1.2713    0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -1.2999    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9280   -0.1334    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2386    1.0823    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    2.3364   -0.1568 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8491    2.8402    1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    3.2056    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657    2.8206   -0.9656 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    2.1044   -1.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    3.9481    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    4.6389    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235    4.6710   -1.2029 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.3265    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3577    5.2943    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682    4.5592    2.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    3.9130    2.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163    3.1301    3.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0650    2.4523    4.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7061    1.3270    4.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    3.2432    4.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061    4.3237    4.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4256    5.1803    5.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7379    2.1382    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153   -0.0701    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779   -2.1825    1.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908   -2.2268    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085   -0.1701    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    3.1430   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.0464    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    3.7167    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.8822   -2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4537    4.0128   -1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292    5.8659    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2109    5.8105    2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0825    2.9262    5.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    5.7583    4.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9285    4.5671    6.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638    5.8772    5.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  2  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-11-04, 2504👍, 0💬