Molecule FYI-1000433

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Molecule Summary:

ID: FYI-1000433
SMILES: COc1ccc(cc1OC)C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

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

Molecule ID: FYI-1000433 Edit

Molecule Structure SMILES String: COc1ccc(cc1OC)C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000433
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   14.1008    7.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8882    7.9478    0.0000 O   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
   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
   12.8882    5.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1008    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
    2.4688    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
    1.9618    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  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  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
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 27 21  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000433-3D
FYIcenter.com

 48 51  0  0  1  0  0  0  0  0999 V2000
    1.0772    0.4178    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    0.0014    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837    0.8035   -0.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    2.1674   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    2.9653   -1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976    2.4243   -2.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100    1.0709   -2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531    0.2463   -1.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -1.0547   -1.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996   -2.0426   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    3.3183   -3.7444 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9026    3.6523   -4.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    5.1219   -4.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    5.6240   -3.6819 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102    4.6097   -3.1208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    6.0099   -5.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9375    6.0920   -6.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9690    5.1703   -5.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    7.2094   -6.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501    8.2754   -7.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    8.1840   -6.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    6.9787   -6.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    6.6646   -5.9017 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    7.6774   -5.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4844    7.4668   -5.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9548    9.0184   -5.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    9.2709   -6.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   10.6579   -6.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   -0.3752    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    0.5617   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    1.3222    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    2.6603   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0965    4.0272   -1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551    0.6392   -3.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -3.0163   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427   -1.9702   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449   -2.0041   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    2.8835   -4.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    3.2099   -4.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    3.4262   -5.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994    4.7923   -2.9688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    4.3998   -5.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308    7.2850   -7.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0830    9.1726   -7.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901    9.7867   -5.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   11.3903   -6.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   10.9467   -6.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1429   10.7072   -7.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-11-09, 1784👍, 0💬