Molecule FYI-1004908

A

Molecule Summary:

ID: FYI-1004908
Names:
InChIKey: WOXKDUGGOYFFRN-UHFFFAOYSA-N
SMILES: CN6CC(=O)N3C(Cc1c([nH]c2ccccc12)C3c5ccc4OCOc4c5)C6=O

Received at FYIcenter.com on: 2023-09-28

Molecule ID: FYI-1004908 Edit

Molecule Structure InChIKey: WOXKDUGGOYFFRN-UHFFFAOYSA-N

Molecule Structure SMILES String: CN6CC(=O)N3C(Cc1c([nH]c2ccccc12)C3c5ccc4OCOc4c5)C6=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004908
FYIcenter.com

 29 34  0  0  0  0  0  0  0  0999 V2000
   10.6414    8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    8.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    8.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    8.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.7274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    6.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    3.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7513    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9665    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131    2.5580    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  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
 22 16  1  0  0  0  0
 23 12  1  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
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 11  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004908-3D
FYIcenter.com

 48 53  0     1  0  0  0  0  0999 V2000
    3.0170    2.6159   -1.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    2.8003    1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1896   -0.5585   -1.9319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3114   -1.8458   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.6108    0.2882 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.6287    1.4097 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    3.8682    0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    1.7256   -0.9758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2593    0.3065    0.9649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3027    0.4144   -1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528   -0.6191    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5977   -0.5856   -0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    2.7423   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636   -1.6237   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    2.7729    0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270   -0.2908    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    4.0380    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3710   -2.2632    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -2.0886   -1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -0.0877   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -1.0400    1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -3.3452    1.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    4.9901    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599   -0.6492   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -3.1701   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -1.5981    1.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -3.7871    0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1007   -1.3843    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3610   -1.3194   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125    2.1989   -1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    0.5284    2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    0.5950   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -0.0135   -2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.8769    2.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    4.2001   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    4.8856    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    0.4809   -1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642   -1.6182   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -1.1948    2.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9893   -3.8271    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    5.8321   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    4.7352    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649    5.2656    1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -3.5319   -1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -2.1777    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -4.6256    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4649   -2.1553   -2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2411   -0.6723   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  2  0  0  0  0
 19 25  1  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 26  2  0  0  0  0
 21 39  1  0  0  0  0
 22 27  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-11, 3089👍, 0💬