Molecule FYI-1012942

A

Molecule Summary:

ID: FYI-1012942
Names:
InChIKey: ZEEULXTVKOQGMN-BRJLIKDPSA-N
SMILES: C/C(=N\\NC(=N)N)c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCOc3ccc(F)cc3

Received at FYIcenter.com on: 2024-10-30

Molecule ID: FYI-1012942 Edit

Molecule Structure InChIKey: ZEEULXTVKOQGMN-BRJLIKDPSA-N

Molecule Structure SMILES String: C/C(=N\NC(=N)N)c1ccc2c(c1)c(=O)c(C(=O)O)cn2CCOc3ccc(F)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1012942
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   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    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  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 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 15  1  0  0  0  0
 18 17  2  0  0  0  0
 18 12  1  0  0  0  0
 19  8  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  1  0  0  0  0
 25 23  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
 30 22  1  0  0  0  0
 31 30  2  0  0  0  0
 31 19  1  0  0  0  0
 31  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012942-3D
FYIcenter.com

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.3870   -0.0918    1.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -0.1987    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332   -1.2904   -0.5401 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -2.4587   -0.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -3.6348   -0.8688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768   -3.7574   -1.8181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8386   -4.7094   -0.4155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.0625   -0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604    2.2802    0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    3.4396    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    3.4315   -0.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    2.1986   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.0291   -1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9634    2.1241   -2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2306    1.0723   -3.2077 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.3648   -3.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    3.4603   -4.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640    4.5071   -4.4592 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8553    2.2972   -4.7753 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3494    4.4686   -2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    4.5834   -1.2779 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1700    5.8463   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9678    7.0460   -1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6907    8.2583   -0.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    9.3142   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917    9.4433   -2.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6955   10.5177   -2.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   11.4795   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8136   12.5040   -1.9221 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5663   11.3905   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7644   10.3088    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -1.0269    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7396   -2.8009   -1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -4.5550   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -5.4910   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3543    1.5265   -4.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8570    5.3877   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917    5.7023    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    6.1056   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    7.1651   -2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0409    6.8291   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6352    8.7274   -2.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0573   10.6006   -3.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381   12.1602    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4106   10.2367    1.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 39  1  0  0  0  0
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 10 40  1  0  0  0  0
 11 12  2  0  0  0  0
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 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
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 24 25  1  0  0  0  0
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 25 31  2  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-11-23, 1387👍, 0💬