Molecule FYI-1002957

A

Molecule Summary:

ID: FYI-1002957
Names:
InChIKey: HWODCHXORCTEGU-UHFFFAOYSA-N
SMILES: CCn3c(=O)c1cc(C(N)=O)c(N)nc1n(C2CC2)c3=O

Received at FYIcenter.com on: 2023-05-01

Molecule ID: FYI-1002957 Edit

Molecule Structure InChIKey: HWODCHXORCTEGU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCn3c(=O)c1cc(C(N)=O)c(N)nc1n(C2CC2)c3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002957
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.6996    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.6124    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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15  6  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 20  3  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002957-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
   -3.6659    0.4726   -0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -2.9843   -0.0459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4859   -0.8478    1.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    0.9858   -0.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -1.2766   -0.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256    1.4944   -0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259    2.0500   -0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6514   -0.9510   -1.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886    2.4125   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1695    3.3405    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6390    3.0502    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    0.5606   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937    0.0939   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2204   -0.7942   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -1.7921   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696   -2.2215   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521   -1.2057    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    1.0690   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5665   -0.2591    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -2.5032    1.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510   -0.6941    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    2.7648   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    2.9560    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285    4.3174    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    3.8322    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    2.4666    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -1.8312   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375   -3.1606   -0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035   -2.2611    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0003   -2.9248    1.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467   -1.5873    1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6153   -3.2175    1.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9267    3.0153   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1336    1.8126   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2285   -0.8379   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -1.2625   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 21  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
$$$$

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2023-05-31, 379👍, 0💬