Molecule FYI-1002220

A

Molecule Summary:

ID: FYI-1002220
Names:
InChIKey: XCFVGXQHJGQGOD-MPILGWTOSA-N
SMILES: C=[C+]25CC(NC(=O)c1cc(C(C)O)[nH]n1)=[C+](C)(O2)[C@H]4C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3F)C(=O)[C@H]45

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002220 Edit

Molecule Structure InChIKey: XCFVGXQHJGQGOD-MPILGWTOSA-N

Molecule Structure SMILES String: C=[C+]25CC(NC(=O)c1cc(C(C)O)[nH]n1)=[C+](C)(O2)[C@H]4C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3F)C(=O)[C@H]45

Download SDF Download SVG Structure in 2D SDF:

FYI-1002220
FYIcenter.com

 38 42  0  0  1  0  0  0  0  0999 V2000
    8.9458    3.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    4.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2349    5.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    5.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4956    6.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9992    8.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3592    8.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8628    9.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0063   10.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5099   12.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0134   13.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6462   10.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7897   11.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   10.8493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9332   12.7818    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8657   12.5623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    9.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826    9.1464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642    6.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1028    7.5240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0809    5.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5778    2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2064    4.2154    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
    6.9501    4.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9257    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7347    1.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    3.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    1.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964    2.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2089    0.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2053    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2771    3.4006    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
 23  1  1  0  0  0  0
  2  3  1  1  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  2  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  1  0  0  0
  2 21  1  0  0  0  0
 38  1  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  2  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002220-3D
FYIcenter.com

 57 61  0  0  1  0  0  0  0  0999 V2000
    0.9622   -0.0623   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    0.1922   -0.4399 C   0  3  0  0  0  0  0  0  0  0  0  0
    3.2800   -1.0821   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242   -0.5412   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -1.3689   -2.3157 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727   -2.7424   -2.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -3.4255   -1.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411   -3.3292   -3.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9626   -4.6906   -3.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2964   -4.7698   -5.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991   -5.8871   -6.0068 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7311   -7.2509   -5.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -5.9009   -7.0580 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1794   -3.4857   -5.5853 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987   -2.5916   -4.6482 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    0.9351   -1.6249 C   0  3  0  0  0  0  0  0  0  0  0  0
    4.8981    1.5430   -2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636    0.7930   -1.7632 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040    1.8540   -0.3816 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4248    3.2008   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    3.9763   -1.5372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3818    3.3635    0.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780    4.5261    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864    4.4244    0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    5.5806    0.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    6.8575    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    8.0007    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6305    8.8865    0.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    6.9749    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    8.2703    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455    9.3777    0.4383 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    8.3741    1.5312 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    8.4275   -0.6455 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    5.8010    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    5.9171    0.3242 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202    2.2691    1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    2.1704    2.0307 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.1655    0.5386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4811   -0.8405   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3110    0.6238    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -1.8784   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5977   -1.4514    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2296   -0.9971   -3.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9299   -5.5009   -3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780   -5.6802   -6.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695   -7.4911   -4.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083   -7.2973   -4.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235   -8.0395   -6.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -6.1830   -6.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200   -3.1751   -6.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0220    0.8756   -3.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    1.8002   -2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    2.4382   -3.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847    2.0153    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3071    3.4539    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876    5.4768    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    0.6729    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 19 54  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  2  0  0  0  0
 24 25  2  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 27 28  3  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 57  1  1  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-28, 169👍, 0💬