Molecule FYI-1004185

A

Molecule Summary:

ID: FYI-1004185
Names:
InChIKey: NZYUIMHUTLJWFH-ZWFXTMJYSA-N
SMILES: COc5c(O)c(O)cc([C@@H]4C[C@H](O)[C@H]3CC[C@@H](c2ccc(O)c([C@@H]1CCC[C@H](C)C1)c2)C[C@@H]3O4)c5Cc6cnc[cH-]6

Received at FYIcenter.com on: 2023-08-21

Molecule ID: FYI-1004185 Edit

Molecule Structure InChIKey: NZYUIMHUTLJWFH-ZWFXTMJYSA-N

Molecule Structure SMILES String: COc5c(O)c(O)cc([C@@H]4C[C@H](O)[C@H]3CC[C@@H](c2ccc(O)c([C@@H]1CCC[C@H](C)C1)c2)C[C@@H]3O4)c5Cc6cnc[cH-]6

Download SDF Download SVG Structure in 2D SDF:

FYI-1004185
FYIcenter.com

 41 46  0  0  1  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   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
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   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
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   12.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   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
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5526    3.0291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8526    1.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4832    2.1077    0.0000 C   0  5  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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  1  0  0  0
 14 12  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  1  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  1  0  0  0
 30 28  1  0  0  0  0
 30 24  1  0  0  0  0
 31 23  2  0  0  0  0
 31 18  1  0  0  0  0
 32 17  1  0  0  0  0
 33 32  1  0  0  0  0
 33 14  1  0  0  0  0
 33 34  1  1  0  0  0
 34 10  1  0  0  0  0
 35  9  2  0  0  0  0
 35  3  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
 41 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004185-3D
FYIcenter.com

 83 88  0     1  0  0  0  0  0999 V2000
    0.6730    1.6695    0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504    3.6696   -2.8287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7289   -1.2012   -0.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -2.1132    1.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    2.4981    2.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5272   -0.1126    2.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -1.5616   -3.8353 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5542    3.0620   -0.7631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6354    1.9637    0.3027 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9335    2.8553    1.0611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9576    3.4442   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.3966    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3599    2.6026   -1.9063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8216    3.9068   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    2.1684   -1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422    1.1511   -0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9507    1.7598    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683   -2.0350    0.5595 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8706    0.7940    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    0.4186    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4997   -0.5805    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -2.3463   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -3.8245   -0.4251 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6261   -2.4466    1.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2598    2.1020    0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -4.2245    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -3.9142    2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.5226    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090   -0.2384    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890    1.1028    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    1.8056    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -4.1033   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5117   -1.6102   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5593   -0.8275    1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    1.5007    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    0.1842    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -1.6091   -1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -1.6805   -2.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -1.5381   -2.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -2.9176    2.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -1.6480   -3.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    3.9585   -0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    1.0483   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3526    3.3697    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    3.2415    1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482    1.6173    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    2.5933   -1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    4.2547   -1.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1044    1.7694   -2.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    4.8141    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    4.2156   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356    3.0709   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    1.7578   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    0.2847   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9253   -2.6720    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690    0.1190    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -2.0995   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0860   -1.7193   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212   -4.4362   -0.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    3.3468   -3.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7844   -1.8320    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -2.2805    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    3.1385    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031   -3.6924    1.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -5.2958    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424   -4.1602    3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811   -4.5505    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2066    1.3835   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2797    2.8319    1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -3.5484   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -3.8168   -2.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -5.1693   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771   -1.5771    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562   -2.6077    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5776   -0.7761   -0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1310    3.3410    2.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9137    0.7103    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904   -1.7495   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -1.4692   -2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831   -3.9593    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314   -2.6203    3.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -2.8399    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7722   -1.6854   -4.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 60  1  0  0  0  0
  3 29  1  0  0  0  0
  3 75  1  0  0  0  0
  4 34  1  0  0  0  0
  4 40  1  0  0  0  0
  5 35  1  0  0  0  0
  5 76  1  0  0  0  0
  6 36  1  0  0  0  0
  6 77  1  0  0  0  0
  7 39  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 42  1  0  0  0  0
  9 12  1  0  0  0  0
  9 43  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 44  1  0  0  0  0
 11 14  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 15  1  0  0  0  0
 13 49  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 16  1  0  0  0  0
 15 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 19  1  0  0  0  0
 16 54  1  0  0  0  0
 17 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 55  1  0  0  0  0
 19 28  1  0  0  0  0
 19 31  2  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 26  1  0  0  0  0
 23 32  1  0  0  0  0
 23 59  1  0  0  0  0
 24 27  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 30  2  0  0  0  0
 25 63  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 30  1  0  0  0  0
 30 68  1  0  0  0  0
 31 35  1  0  0  0  0
 31 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 37  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 41  2  0  0  0  0
 38 78  1  0  0  0  0
 39 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 769👍, 0💬