Molecule FYI-1002261

A

Molecule Summary:

ID: FYI-1002261
Names:
InChIKey: ABPJHZXPRXSEKC-UHFFFAOYSA-N
SMILES: O=C(C3=C(c1ccccc1)N(c2ccccc2)C(=S)NC3c4ccccc4)c5ccccc5

Received at FYIcenter.com on: 2023-02-13

Molecule ID: FYI-1002261 Edit

Molecule Structure InChIKey: ABPJHZXPRXSEKC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(C3=C(c1ccccc1)N(c2ccccc2)C(=S)NC3c4ccccc4)c5ccccc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002261
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.5895    2.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5720    2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5720    4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    6.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5720    6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5720    8.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    8.9804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    8.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7860    8.2896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    6.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3931    2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    3.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9826    0.6908    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  2  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
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  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
 17 12  1  0  0  0  0
 18 11  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21  3  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28  2  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002261-3D
FYIcenter.com

 55 59  0  0  1  0  0  0  0  0999 V2000
    2.4205   -0.4355    1.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4784    0.2381    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -0.2291   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -1.0611   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952   -1.7132    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -2.9935    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -3.6750    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -3.0949    2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824   -1.8024    2.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -1.0955    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895   -1.4173   -2.4310 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1858   -2.2684   -2.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767   -3.2534   -3.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751   -3.9756   -3.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5767   -3.7987   -2.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3935   -2.8725   -1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343   -2.0890   -1.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797   -0.8422   -3.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3469   -0.7903   -5.1577 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.1452   -3.6576 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    0.1940   -2.5375 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1707   -0.2617   -2.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565   -1.3111   -2.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -1.6490   -2.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985   -0.9718   -3.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    0.0430   -4.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    0.3987   -3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    1.4936   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    2.6359   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    3.6841   -0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    3.6432   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4617    2.5713    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.4943    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -3.4688   -0.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -4.6649    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314   -3.6475    3.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   -1.3519    2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426   -0.0901    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044   -3.4639   -4.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7239   -4.6694   -4.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009   -4.3663   -2.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623   -2.7252   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2108   -1.2909   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    0.2691   -4.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959    1.2809   -2.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916   -1.8716   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2456   -2.4434   -1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349   -1.2409   -3.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4537    0.5617   -4.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    1.2032   -4.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    2.7104   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    4.5238   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7993    4.4554   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    2.5604    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    0.6422    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  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 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-03-17, 2426👍, 0💬