Molecule FYI-1004011

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Molecule Summary:

ID: FYI-1004011
Names:
InChIKey: FRWYCMCMFZJYTG-UHFFFAOYSA-N
SMILES: COC(=O)CSc3nnc(c2ccc1nccnc1c2)o3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004011 Edit

Molecule Structure InChIKey: FRWYCMCMFZJYTG-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CSc3nnc(c2ccc1nccnc1c2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004011
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5398    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1092    6.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2863    7.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8556    8.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0329   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404    9.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    8.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940    7.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3246    6.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  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 16  2  0  0  0  0
 18 13  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 10  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004011-3D
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.8363   -6.0552   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2259   -5.7091   -0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -4.6307    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592   -4.0233    0.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9918   -4.3272    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756   -2.9045    1.0720 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0939   -2.8168    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7607   -3.1352   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970   -2.9371    0.0904 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1547   -2.5138    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099   -2.1880    2.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1862   -1.7877    3.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3263   -1.4951    4.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5997   -1.5893    3.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6742   -1.2967    4.4694 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8801   -1.4081    3.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0141   -1.8002    2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9490   -2.1003    1.7811 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7374   -1.9938    2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5985   -2.2863    1.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9158   -2.4008    1.9084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -6.9247   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -5.2290   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -6.3208    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -4.1034   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -5.2055    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090   -1.6999    3.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2197   -1.1862    5.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416   -1.1712    4.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9856   -1.8850    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7288   -2.6009    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 2440👍, 0💬