Molecule FYI-1014319

A

Molecule Summary:

ID: FYI-1014319
Names:
InChIKey: GDFAGNKESNBOFM-UHFFFAOYSA-O
SMILES: COc6cc(c5cc(=O)c4ccc(O)c(CNc2c1ccccc1[nH+]c3ccccc23)c4o5)ccc6O

Received at FYIcenter.com on: 2025-03-30

Molecule ID: FYI-1014319 Edit

Molecule Structure InChIKey: GDFAGNKESNBOFM-UHFFFAOYSA-O

Molecule Structure SMILES String: COc6cc(c5cc(=O)c4ccc(O)c(CNc2c1ccccc1[nH+]c3ccccc23)c4o5)ccc6O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014319
FYIcenter.com

 37 42  0  0  0  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
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    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
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    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 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    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
    8.4871    3.5000    0.0000 C   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
    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
  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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  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 22  2  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 31 18  1  0  0  0  0
 31 26  2  0  0  0  0
 32 15  2  0  0  0  0
 32 10  1  0  0  0  0
 33 32  1  0  0  0  0
 33  6  1  0  0  0  0
 34  5  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36  3  1  0  0  0  0
 37 36  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014319-3D
FYIcenter.com

 60 65  0  0  0  0  0  0  0  0999 V2000
    3.0910    1.9758    3.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6102    1.2571    2.5764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5692    1.8523    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    3.1037    1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    3.6155   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    4.9136   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    5.7590   -1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    7.0438   -1.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5666    7.8184   -2.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    7.3455   -0.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    8.5968   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    8.8751   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    7.8880    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805    8.1641    1.5287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    6.6206    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    5.5978    1.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    4.5991    1.1838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    3.5411    1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    3.3423    3.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3535    4.1095    4.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    3.7785    5.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257    2.6620    6.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5053    1.8978    5.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959    2.2319    4.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576    1.4468    3.3626 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0278    1.6148    2.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764    0.7309    1.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3824    0.8658    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    1.8852   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124    2.7727   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    2.6647    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    6.3676   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603    5.1616    0.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    2.8529   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    1.6133   -1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    1.1138    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627   -0.1227    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651    1.3311    4.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    2.2130    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6784    2.8786    3.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    3.7020    1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229    5.5748   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    9.3616   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993    9.8610   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    9.0983    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6309    6.1260    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    5.1014    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    4.2995    0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    5.0199    3.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3769    4.4153    6.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878    2.4005    7.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551    1.0290    5.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0716    0.6713    3.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -0.0696    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1167    0.1836   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618    1.9991   -1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    3.5698   -0.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    3.2068   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053    1.0521   -1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700   -0.5235   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  2  0  0  0  0
  4  5  2  0  0  0  0
  4 41  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  2  0  0  0  0
 11 12  2  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 58  1  0  0  0  0
 35 36  1  0  0  0  0
 35 59  1  0  0  0  0
 36 37  1  0  0  0  0
 37 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-11, 1021👍, 0💬