Molecule FYI-1010937

A

Molecule Summary:

ID: FYI-1010937
Names:
InChIKey: MWAGOLSZSGXJKX-UHFFFAOYSA-N
SMILES: CCC(C)c2nc(OC)c(C(O)c1ccc(O)cc1)n(OC)c2=O

Received at FYIcenter.com on: 2024-07-18

Molecule ID: FYI-1010937 Edit

Molecule Structure InChIKey: MWAGOLSZSGXJKX-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC(C)c2nc(OC)c(C(O)c1ccc(O)cc1)n(OC)c2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010937
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    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  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 14  1  0  0  0  0
 23  7  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010937-3D
FYIcenter.com

 46 47  0     1  0  0  0  0  0999 V2000
   -0.6827    0.5430   -1.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979   -2.1036   -1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -2.4489    1.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.9040   -1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    1.9644    1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    0.1524   -0.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.7196    0.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117    1.0405   -0.0476 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5880    0.3319   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    1.5252    1.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -0.9504   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008   -1.6012   -0.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9658    0.0721   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5043    0.8978   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841   -1.3543    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2514    2.5316    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3163   -0.6489    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -0.0750    1.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2850   -0.3610   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3901    0.8066    1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3179    0.5206   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3704    1.1045    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    0.4943   -3.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -3.6262    0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.9063   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3248    0.6818    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    1.9973    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -2.4608    0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    0.5681   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -0.7960    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944   -0.3014   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    3.3882    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    2.0818    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    2.9056    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -0.3035    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846   -0.7927   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767   -2.7272   -1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    1.2569    2.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757    0.7447   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -0.2921   -3.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    1.4692   -3.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787    0.2695   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119   -4.4626    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -3.5635    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -3.8423   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    2.0548    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5 22  1  0  0  0  0
  5 46  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 1593👍, 0💬