Molecule FYI-1008584

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A

Molecule Summary:

ID: FYI-1008584
Names:
InChIKey: YJKTVCJTGKJMQP-UHFFFAOYSA-N
SMILES: C/C(C)=C/CNC(=O)c1cnc(C)nc1C(C)C

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008584 Edit

Molecule Structure InChIKey: YJKTVCJTGKJMQP-UHFFFAOYSA-N

Molecule Structure SMILES String: C/C(C)=C/CNC(=O)c1cnc(C)nc1C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1008584
FYIcenter.com

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    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
    1.2124    5.6000    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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  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  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008584-3D
FYIcenter.com

 39 39  0     0  0  0  0  0  0999 V2000
   -0.9077    0.2901    1.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275   -0.7142   -0.2106 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.5501   -0.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1454    1.6835   -0.1067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -1.8328    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -0.5691    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002    0.6519    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135   -2.6036   -1.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -2.7554    1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    0.8018    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8241    1.7549    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242    0.4364   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    1.8045   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614    0.7139   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137   -0.1636   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811    0.3168   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9604   -1.2407   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4793   -0.1245    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -1.6320    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8205   -2.9329   -1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -1.9734   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -3.4913   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -3.0901    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -3.6444    1.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -2.2349    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.7622    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    2.7531   -0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8150    1.9464    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.9277   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    0.6406   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    0.5228    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -0.6884   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    1.0323   -1.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6743   -2.2289   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491   -1.2157   -2.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0397   -1.1138   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7273    0.4005    1.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060   -1.1454    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539    0.3359    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
$$$$

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2024-06-03, 178👍, 0💬