Molecule FYI-1004733

A

Molecule Summary:

ID: FYI-1004733
Names:
InChIKey: COJKIMIOICCUSG-UHFFFAOYSA-N
SMILES: Cc3c(O)cc(C(=O)O)c4C(=O)c2c[nH]c(COc1ccc(N(=O)=O)cc1)c2Cc34

Received at FYIcenter.com on: 2023-09-22

Molecule ID: FYI-1004733 Edit

Molecule Structure InChIKey: COJKIMIOICCUSG-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3c(O)cc(C(=O)O)c4C(=O)c2c[nH]c(COc1ccc(N(=O)=O)cc1)c2Cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004733
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.8028    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3702    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0007    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5681    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3069    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8111    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1804    4.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3785    6.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0090    6.3662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    6.5383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9460    0.0000 O   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  3  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  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 19  5  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  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
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004733-3D
FYIcenter.com

 46 49  0  0  0  0  0  0  0  0999 V2000
    0.9836    0.0398   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.0325   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402    1.2138   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    2.4684   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    1.1832   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3518   -0.0236   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338    0.1901   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3220    1.1423   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5651   -0.5589    0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364   -1.2400   -0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588   -2.5532   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768   -2.6255    0.0547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316   -3.7303   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189   -5.0529   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -5.8232   -0.0928 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807   -5.0074   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -5.5562   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -5.7099   -1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -6.1699   -1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -6.5211   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -6.9807   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -7.0920   -2.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3190   -7.5748   -2.4897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -7.8542   -1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6358   -7.6755   -3.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -6.7440   -3.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8108   -6.2830   -2.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1271   -3.6964   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113   -2.4674   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966   -1.2189   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    1.0355   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -0.4606    0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -0.4705   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383    2.4491   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    2.1350   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2967   -1.5074    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014   -5.5073   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7692   -6.8360   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -4.8474    0.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -6.5215    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -6.4519    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362   -7.2468   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -6.8259   -4.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262   -6.0090   -3.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -2.4749    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948   -2.4600   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  2  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-05, 1342👍, 0💬