Molecule FYI-1012452

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A

Molecule Summary:

ID: FYI-1012452
Names:
InChIKey: SDUQYLNIPVEERB-UHFFFAOYSA-N
SMILES: Nc2ccn(C1OC(CO)C(O)C1(F)F)c(=O)n2

Received at FYIcenter.com on: 2024-09-05

Molecule ID: FYI-1012452 Edit

Molecule Structure InChIKey: SDUQYLNIPVEERB-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc2ccn(C1OC(CO)C(O)C1(F)F)c(=O)n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012452
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.4718    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    3.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    2.8506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    5.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    7.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    5.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    8.7381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    5.7589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7732    7.1512    0.0000 F   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  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  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  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012452-3D
FYIcenter.com

 29 30  0     1  0  0  0  0  0999 V2000
    0.6525   -1.0814    1.5222 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -2.5453   -0.0695 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    0.8889   -0.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.2023    1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580    2.7630   -0.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526   -1.6388   -1.6392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953    0.0141   -0.3436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837   -0.3302   -0.4597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7446    1.0154    0.7501 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5691   -0.8278    0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1271   -1.2547    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    0.6791    0.0821 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4520   -0.3127   -0.7070 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6092    1.3682   -0.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146    1.0650    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -0.7012   -0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315    1.4381    0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.6627    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -1.2493   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150    1.1285    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.7351   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    1.0205   -1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5187    1.2032    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -2.1709    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    1.5873    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    2.8941   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.2509    1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9221    1.7814    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5515    0.5143    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-09-28, 1355👍, 0💬