Molecule FYI-1004880

A

Molecule Summary:

ID: FYI-1004880
Names:
InChIKey: PJUKKRHSFDSKAT-UHFFFAOYSA-N
SMILES: O=N(=O)c3ccc(n2nc(c1ccccc1)ss2=O)cc3

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004880 Edit

Molecule Structure InChIKey: PJUKKRHSFDSKAT-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)c3ccc(n2nc(c1ccccc1)ss2=O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004880
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.1681    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    0.9369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.6458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    3.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    3.2836    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  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  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
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 16  4  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004880-3D
FYIcenter.com

 30 32  0     1  0  0  0  0  0999 V2000
    0.3290    2.6302    0.2574 S   0  0  1  0  0  0  0  0  0  0  0  0
    2.3137    2.3557   -0.0143 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    3.3332   -1.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644   -2.3057   -0.0618 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.2601   -0.2612    0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    0.9726    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    0.0802    0.1595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957   -1.0636   -0.0036 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.3731    0.4581    0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777    0.6112    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022   -0.2264    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850   -0.9192    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    1.3309    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.5504    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -1.4234    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7607    0.8267    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543   -1.5013   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    0.2624    0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057   -2.2874   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7526   -0.5237    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7049   -1.7986   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -1.6303    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.4091    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -2.5018   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5844    1.5358    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314   -1.8985   -0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750    1.2399    1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4689   -3.2797   -1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6855   -0.1457    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6012   -2.4110   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
$$$$

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2023-10-15, 1673👍, 0💬