Molecule FYI-1003838

A

Molecule Summary:

ID: FYI-1003838
Names:
InChIKey: HMFWRHVKHOEVQA-UHFFFAOYSA-N
SMILES: COc4cc3nccc(Oc2ccc(NC(=O)OC(C)c1cccc(Cl)c1)cc2)c3cc4OC

Received at FYIcenter.com on: 2023-07-31

Molecule ID: FYI-1003838 Edit

Molecule Structure InChIKey: HMFWRHVKHOEVQA-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4cc3nccc(Oc2ccc(NC(=O)OC(C)c1cccc(Cl)c1)cc2)c3cc4OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003838
FYIcenter.com

 34 37  0  0  0  0  0  0  0  0999 V2000
   18.1672    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1712    2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9231    2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9231    4.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6772    4.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6772    6.3297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4312    7.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1853    4.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9372    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4431    4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    4.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    6.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620    7.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    8.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    9.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    9.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334   10.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   11.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4956   12.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   13.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038   12.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   11.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8380    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2422   10.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531    7.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    6.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4313    4.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4313    2.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6772    2.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6742    0.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 21  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 11  1  0  0  0  0
  9 30  2  0  0  0  0
 30  5  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32  3  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003838-3D
FYIcenter.com

 57 60  0     1  0  0  0  0  0999 V2000
    9.9257   -1.1478   -0.9241 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -1.3000   -1.5302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432   -0.2915    0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1100    2.5659   -1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6998    2.0370    0.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7722    0.5891    1.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730   -1.9651    1.7481 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416   -0.8540   -0.5552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6590   -0.5899   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.4082    1.2635 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4622   -0.8666    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733    0.7684    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6412   -1.4972   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8851    0.5663   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9033    1.4508   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4731    0.0353    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980    1.1848    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -0.4523    2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -2.6302    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -1.1881   -1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391   -0.2384    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    2.1079    0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2727   -0.9648   -0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2800   -2.8160    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -1.8739   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -0.3906   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.7620   -1.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3627   -0.2789    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8570    0.0944   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435    2.4407   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903   -0.1163    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092    1.4339   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3992    3.7443   -0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9863    1.7968    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9629    1.3426    1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    0.7869   -1.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1053   -0.1568    2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    0.0215    3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -0.6208    3.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -1.4454    2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -3.3597    0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -1.2840    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4624    2.9044    0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1749   -3.6850    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9074   -2.4969   -2.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922    0.1682    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -2.3023   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432    0.3593    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -1.3809   -1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6178    3.4837   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1550    1.7082   -1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    4.5455   -1.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194    3.5782   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6709    4.0498    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6734    2.5608    0.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3599    0.8127    0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9456    1.8665   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 31  2  0  0  0  0
  7 11  2  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  8 31  1  0  0  0  0
  8 49  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  2  0  0  0  0
 19 41  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 29  1  0  0  0  0
 21 42  1  0  0  0  0
 22 30  2  0  0  0  0
 22 43  1  0  0  0  0
 23 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
 30 50  1  0  0  0  0
 32 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1738👍, 0💬