Molecule FYI-1015478

A

Molecule Summary:

ID: FYI-1015478
Names:
InChIKey: DGRFNHOUBGYMJF-UHFFFAOYSA-N
SMILES: CCCCCNC2CN=C(C(=O)Nc1ccc(O)cc1)C=N2

Received at FYIcenter.com on: 2025-09-04

Molecule ID: FYI-1015478 Edit

Molecule Structure InChIKey: DGRFNHOUBGYMJF-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCCNC2CN=C(C(=O)Nc1ccc(O)cc1)C=N2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015478
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  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
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015478-3D
FYIcenter.com

 44 45  0  0  1  0  0  0  0  0999 V2000
    4.5029    4.2761   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    2.7837   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    2.2934   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6308    0.7911   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    0.3595   -2.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478   -1.0591   -2.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   -1.4907   -4.0077 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4925   -0.8474   -4.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5216   -1.1229   -3.3196 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -2.3400   -2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3770   -2.8321   -1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3434   -4.0343   -1.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1634   -1.8714   -1.1920 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1067   -2.1377   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5551   -3.4349    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348   -3.6880    1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849   -2.6303    1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7214   -2.8372    2.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4930   -1.3252    1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122   -1.0766    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -3.3094   -3.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712   -2.9464   -3.9577 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    4.6158    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731    4.5107   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174    4.8422   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625    2.2450    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5025    2.5759    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    2.8378   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6343    2.5169   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7087    0.2371   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430    0.5651   -0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050    0.9620   -2.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881    0.5706   -3.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075   -1.6152   -2.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4131   -1.2719   -4.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925    0.2359   -4.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8517   -1.2335   -5.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9646   -0.9060   -1.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2436   -4.2880   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7389   -4.7098    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8738   -3.7936    3.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8583   -0.5077    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3088   -0.0511    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   -4.3747   -3.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-09-24, 818👍, 0💬