Molecule FYI-1004293

A

Molecule Summary:

ID: FYI-1004293
Names:
InChIKey: BXJLYMCBAYFKIY-GOSISDBHSA-N
SMILES: Cc5cc(O)c([C@@H]4c1c(N)c(C#N)c(N)nc1Oc3ccc2ccccc2c34)c(=O)o5

Received at FYIcenter.com on: 2023-08-28

Molecule ID: FYI-1004293 Edit

Molecule Structure InChIKey: BXJLYMCBAYFKIY-GOSISDBHSA-N

Molecule Structure SMILES String: Cc5cc(O)c([C@@H]4c1c(N)c(C#N)c(N)nc1Oc3ccc2ccccc2c34)c(=O)o5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004293
FYIcenter.com

 31 35  0  0  1  0  0  0  0  0999 V2000
    4.6258    8.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    8.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    6.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    5.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    4.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    6.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    5.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    4.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    6.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    5.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4463    6.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4463    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    8.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    9.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331   10.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    9.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    8.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2397    4.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0331    2.0899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8264    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6198    3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.5280    0.0000 N   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  4  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  1  0  0  0
 11 23  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 12  2  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 22  1  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 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  3  0  0  0  0
 30 27  2  0  0  0  0
 31 30  1  0  0  0  0
 11 30  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004293-3D
FYIcenter.com

 47 51  0  0  1  0  0  0  0  0999 V2000
   -0.5792    1.9287    3.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    0.9171    2.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    0.2987    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5572   -0.7671    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479   -1.3710    0.4853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -1.2701    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -2.6030   -0.2906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4898   -2.4155   -1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -1.4899   -2.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -0.9733   -2.5530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776   -1.2203   -3.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -0.2240   -4.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    0.5909   -5.4381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -1.9044   -3.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998   -1.6296   -4.8534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4682   -2.8380   -2.9623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -3.0597   -1.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -3.9926   -1.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -4.2909    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397   -5.2879    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179   -5.6910    2.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -5.1076    2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0659   -5.5331    3.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822   -4.9765    4.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650   -4.0102    3.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3013   -3.6146    2.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -4.1070    1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -3.6785    0.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -0.4706    0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320   -0.7261    0.2164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188    0.5983    1.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3721    2.0613    3.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.5986    3.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    2.8950    2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    0.5101    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -1.1490    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.0214   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -1.1364   -1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819   -0.0276   -2.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053   -1.5997   -5.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.2951   -4.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1432   -5.7537    0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348   -6.4708    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5814   -6.3115    4.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438   -5.3106    5.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682   -3.5637    4.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -2.9101    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 37  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  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 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-07, 1873👍, 0💬