Molecule FYI-1003080

A

Molecule Summary:

ID: FYI-1003080
Names:
InChIKey: KXKFKKUVLLNNBK-CABZTGNLSA-N
SMILES: NC(=O)[C@H]3CC[C@H](Nc2ccc(c1cc(F)c(O)c(F)c1)cn2)C3

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003080 Edit

Molecule Structure InChIKey: KXKFKKUVLLNNBK-CABZTGNLSA-N

Molecule Structure SMILES String: NC(=O)[C@H]3CC[C@H](Nc2ccc(c1cc(F)c(O)c(F)c1)cn2)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003080
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
    4.6407   11.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   11.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   13.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   11.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   11.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    8.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    5.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8909    0.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    2.8507    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    7.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    9.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  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
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21 13  1  0  0  0  0
 22 12  1  0  0  0  0
 23 22  2  0  0  0  0
 23  9  1  0  0  0  0
 24  7  1  0  0  0  0
 24  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003080-3D
FYIcenter.com

 41 43  0  0  1  0  0  0  0  0999 V2000
    0.3746   -6.6419    0.8048 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027   -5.5101    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -5.0943   -0.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -4.8070   -0.0482 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8529   -5.6910   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6572   -5.6301   -2.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -4.3417   -2.4212 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6100   -3.4779   -3.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -3.8644   -4.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -3.2213   -5.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364   -3.5688   -6.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -4.5401   -7.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -4.8877   -8.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873   -4.8980   -9.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457   -5.1224  -10.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -5.0858  -11.5162 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -5.3641  -11.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0573   -5.5543  -12.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -5.3967  -10.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6432   -5.6312  -11.6410 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991   -5.1630   -9.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -5.1181   -6.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8131   -4.8151   -5.1637 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -3.6549   -1.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -7.1313    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -7.0589    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -4.4457    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -6.7221   -0.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8308   -5.2609   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -6.4989   -2.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -5.6674   -2.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -4.5748   -2.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -2.5085   -3.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -2.4768   -5.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3711   -3.0531   -7.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236   -4.7194   -8.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -5.4530  -13.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127   -5.1666   -9.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918   -5.8831   -6.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8141   -3.0467   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716   -2.9833   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4  2  1  0  0  0  0
  4 27  1  1  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  6  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2890👍, 0💬