Molecule FYI-1005524

A

Molecule Summary:

ID: FYI-1005524
Names:
InChIKey: MDDNRAUOZHCZOS-SWGQDTFXSA-N
SMILES: CC(=O)C(N)=NOC(=O)N/C(=C/CN)CC2=CN(c1cncnc1Cl)COC2

Received at FYIcenter.com on: 2023-11-02

Molecule ID: FYI-1005524 Edit

Molecule Structure InChIKey: MDDNRAUOZHCZOS-SWGQDTFXSA-N

Molecule Structure SMILES String: CC(=O)C(N)=NOC(=O)N/C(=C/CN)CC2=CN(c1cncnc1Cl)COC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005524
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    3.5000    0.0000 O   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
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   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
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 N   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
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  3  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  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  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
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
 25 24  1  0  0  0  0
 26 11  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005524-3D
FYIcenter.com

 48 49  0  0  0  0  0  0  0  0999 V2000
    4.3098   -0.4641   -6.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628   -0.3250   -5.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    0.2057   -5.5850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8324   -0.8688   -4.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229   -0.8491   -3.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541   -1.2964   -4.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -1.8588   -2.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -1.5866   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1621   -0.4531   -2.5507 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4219   -2.7675   -2.4943 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014   -2.8291   -2.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4043   -2.1056   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -2.0123   -1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1363   -2.5753    0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5332   -3.7095   -3.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5952   -5.1833   -3.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1344   -5.7787   -1.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1189   -7.1546   -1.7605 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3345   -7.7842   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -7.1965   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388   -7.7279    0.6404 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6861   -8.9236    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744   -9.6121    0.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5681   -9.0180   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -9.9649   -0.4313 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6202   -8.0094   -2.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   -7.3380   -4.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2148   -6.0585   -4.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -0.0802   -7.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   -1.5175   -6.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2166    0.1149   -6.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -0.1942   -3.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435   -0.7704   -2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607   -3.5358   -2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7796   -1.5077   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1647   -0.9598   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820   -2.5309   -1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6791   -2.0128    0.9572 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1340   -2.5053    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5465   -3.3353   -3.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0184   -3.5930   -4.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7424   -5.1981   -1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319   -6.2347   -0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -9.3747    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9832   -8.8921   -2.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6461   -8.3422   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0764   -5.6225   -5.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2956   -6.1658   -3.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  3  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 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 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-09, 1675👍, 0💬