Molecule FYI-1003595

A

Molecule Summary:

ID: FYI-1003595
Names:
InChIKey: YXCILJHHPXCECJ-DTQAZKPQSA-N
SMILES: O=N(=O)c4ccc(/C=C/c2sc([N-]c1ccccc1)n[n+]2c3ccccc3)cc4

Received at FYIcenter.com on: 2023-07-08

Molecule ID: FYI-1003595 Edit

Molecule Structure InChIKey: YXCILJHHPXCECJ-DTQAZKPQSA-N

Molecule Structure SMILES String: O=N(=O)c4ccc(/C=C/c2sc([N-]c1ccccc1)n[n+]2c3ccccc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003595
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    4.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4787    4.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7642    3.6874    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6889    4.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9749    5.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    5.6359    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0828    4.6083    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.6670    3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5578    6.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330    7.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7818    8.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554    8.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    7.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2314    6.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8354    0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6451    1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0609    3.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 16 20  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 15 29  1  0  0  0  0
 15 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003595-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.0650   -1.1327    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -0.2875    2.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5083    0.0463    2.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    0.3586    2.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282    0.0027    2.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    0.6148    3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6361    1.5921    4.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6079    2.2347    5.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9444    2.1118    5.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683    2.7073    6.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    4.2490    6.1641 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862    4.2419    7.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061    5.3394    8.2918 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.4336    5.6138    9.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    6.1955   10.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3711    6.5281   11.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756    6.2967   12.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    5.7538   11.6607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    5.4323   10.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    3.1227    8.4504 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773    2.2514    7.5977 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8006    0.9005    8.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5865    0.7299    9.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -0.5547    9.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -1.6566    9.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014   -1.4838    7.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227   -0.2027    7.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    1.9312    4.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027    1.3239    3.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446   -0.7510    2.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0265    0.2999    3.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    2.8553    6.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396    1.5536    4.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    6.3971    9.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2129    6.9735   12.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0798    6.5526   13.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515    5.5893   12.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3508    5.0460    9.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5901    1.5801   10.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1869   -0.7022   11.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2068   -2.6578    9.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6386   -2.3488    7.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.1141    6.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    2.6777    5.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396    1.6110    4.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  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
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2597👍, 0💬