Molecule FYI-1004041

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A

Molecule Summary:

ID: FYI-1004041
Names:
InChIKey: JBWZEJRYFKNKMC-UHFFFAOYSA-N
SMILES: COC(=O)CSc2nnc(c1ccncc1)o2

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

Molecule ID: FYI-1004041 Edit

Molecule Structure InChIKey: JBWZEJRYFKNKMC-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CSc2nnc(c1ccncc1)o2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004041
FYIcenter.com

 17 18  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8940    7.4740    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
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004041-3D
FYIcenter.com

 26 27  0     0  0  0  0  0  0999 V2000
   -2.2746    1.6293    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    0.4706    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491   -1.7377   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129    0.4688    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.2779   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980    2.7077   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760   -1.9065    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -0.0059   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4611    0.9663   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -1.3687    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    0.3994   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    1.6193    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500   -0.1398    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -2.2678    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8309   -0.5788   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378   -0.3855    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7203   -2.1488   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2027   -1.7493    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.4474   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -0.5980   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -0.5968    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -3.3374    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -0.3109   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2237   -1.7832   -0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254   -1.7866    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7473   -3.2417   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 1988👍, 0💬