Molecule FYI-1014437

A

Molecule Summary:

ID: FYI-1014437
Names:
InChIKey: IPZBOBWQYGYBJH-UHFFFAOYSA-N
SMILES: C[N+](=O)C3=CCC(c1nn(C(C)(C)C)c2ncnc(N)c12)C=C3

Received at FYIcenter.com on: 2025-04-16

Molecule ID: FYI-1014437 Edit

Molecule Structure InChIKey: IPZBOBWQYGYBJH-UHFFFAOYSA-N

Molecule Structure SMILES String: C[N+](=O)C3=CCC(c1nn(C(C)(C)C)c2ncnc(N)c12)C=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014437
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.6513    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    9.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    5.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291   10.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846   10.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943    8.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  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  1  0  0  0  0
 18 16  2  0  0  0  0
 18 12  1  0  0  0  0
 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014437-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    0.3618    0.5009    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450    0.8847    1.4081 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4568    0.5182    2.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845    1.7884    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2599    1.3918   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3372    2.2934   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    3.8019   -0.2528 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4300    4.5687   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    3.9478   -2.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    4.9106   -2.9442 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713    4.5777   -3.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925    3.0780   -3.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    5.4011   -3.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    4.8403   -5.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    6.1319   -2.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    7.2890   -3.3633 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    8.2939   -2.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0351    8.2501   -1.8465 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    7.0751   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1447    7.0908   -0.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5421    5.9457   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4487    4.0059    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826    3.0541    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.1665    1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    0.0114   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407    1.4128    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413    0.4203   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    2.1483   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912    1.9474   -0.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    4.2122   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    2.8263   -2.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    2.4320   -3.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    2.8077   -4.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    5.2039   -2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    5.1557   -4.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    6.4780   -3.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2799    4.2576   -5.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6174    5.8963   -5.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    4.5604   -6.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    9.2663   -3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    7.9418   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6466    6.2405    0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    4.9647    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    3.2183    2.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 23  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-26, 724👍, 0💬