Molecule FYI-1015476

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A

Molecule Summary:

ID: FYI-1015476
Names:
InChIKey: ATOUWTWFDSRSCL-UHFFFAOYSA-N
SMILES: CCCNC2CN=C(C(=O)Nc1ccc(O)cc1)C=N2

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

Molecule ID: FYI-1015476 Edit

Molecule Structure InChIKey: ATOUWTWFDSRSCL-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCNC2CN=C(C(=O)Nc1ccc(O)cc1)C=N2

Download SDF Download SVG Structure in 2D SDF:

FYI-1015476
FYIcenter.com

 20 21  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
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    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  1  1  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  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015476-3D
FYIcenter.com

 38 39  0  0  1  0  0  0  0  0999 V2000
    5.3977    1.1386    2.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    0.5623    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    0.7768   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    0.1733   -1.3904 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    0.3561   -2.7030 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3600   -0.3705   -2.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -1.8397   -2.6816 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1380   -2.2991   -3.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351   -3.7789   -3.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8919   -4.1806   -3.7820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449   -4.5001   -2.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -5.8811   -1.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -6.7346   -2.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -8.0835   -2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1989   -8.5859   -1.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -9.8900   -0.9833 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806   -7.7658   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -6.4148   -0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635   -1.4021   -3.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -0.1282   -3.7245 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9341    0.9791    3.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5449    2.2145    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3827    0.6591    2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357    1.0376    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -0.5096    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691    0.3187   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3038    1.8503   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    0.6204   -1.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420    1.4257   -2.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0994    0.0207   -2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -0.1822   -3.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068   -3.9520   -1.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943   -6.3828   -3.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -8.7097   -3.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378  -10.3164   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4436   -8.1728    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557   -5.7889   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335   -1.9035   -4.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

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2025-09-24, 1049👍, 0💬