Molecule FYI-1008996

A

Molecule Summary:

ID: FYI-1008996
Names:
InChIKey: LWORINFAHRPALE-UHFFFAOYSA-N
SMILES: O=C(Nc5ccc(c4cc3c(Nc2ccc(Oc1cccc(C(F)(F)F)c1)c(Cl)c2)ncnc3s4)cc5)NC6CC6

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1008996 Edit

Molecule Structure InChIKey: LWORINFAHRPALE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc5ccc(c4cc3c(Nc2ccc(Oc1cccc(C(F)(F)F)c1)c(Cl)c2)ncnc3s4)cc5)NC6CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1008996
FYIcenter.com

 41 46  0  0  0  0  0  0  0  0999 V2000
   15.7904   10.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7904   12.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0028   12.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2152   12.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9152   11.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6152   12.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5779   12.9704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655   12.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531   12.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406   12.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406   10.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531   10.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655   10.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282   10.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4493   10.7398    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    9.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    7.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    7.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    6.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5819    8.7781    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  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  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  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
 34 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
 38 26  1  0  0  0  0
 39 38  2  0  0  0  0
 39 22  1  0  0  0  0
 40 20  2  0  0  0  0
 40 16  1  0  0  0  0
 41 40  1  0  0  0  0
 41 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008996-3D
FYIcenter.com

 62 67  0     0  0  0  0  0  0999 V2000
   -4.4676   -3.8502   -0.6822 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    2.8398    0.3290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1252    0.0251   -3.1570 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1744    1.7049   -2.1557 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3362    1.6190   -2.3085 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4774   -0.1732    1.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2362   -2.2599    1.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5046   -1.3557   -0.6718 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611   -0.8294   -0.8790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -0.2167    0.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4032    3.7151    0.7965 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203    2.1203    0.8969 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028   -1.4035   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7757   -0.2657   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0470   -1.5736   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090   -0.7285   -0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790   -0.3372   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629   -0.5407   -1.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7135    0.3584    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155    0.6471   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -0.0485   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    0.8506    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    1.1562    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    1.3283    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    0.4669    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978    2.6529    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    1.0920    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -0.7404    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576   -1.8989    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205   -0.1000    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    3.3550    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709   -1.7764    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456   -2.4168    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6083   -0.6180    1.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2862   -1.4369    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2914    0.0955   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2328   -0.7338   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3980   -1.3106    1.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4032    0.2217    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4565   -0.4813    1.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2342    0.8472   -2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7910   -1.9209    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4952    0.5764   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3822   -0.0080    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8376   -2.1967   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493   -1.6086   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3824   -1.8051   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806   -1.3255   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559   -1.0805   -2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4460    0.5535    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.2146   -2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455    1.3807    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -0.6094    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -0.9071    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343   -2.3959   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    0.7804    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    4.1631    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3103   -0.1165    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3824   -0.8329   -1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4445   -1.8557    2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2374    0.8627   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3220   -0.3831    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 41  1  0  0  0  0
  4 41  1  0  0  0  0
  5 41  1  0  0  0  0
  6 16  2  0  0  0  0
  7 32  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 47  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 48  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 54  1  0  0  0  0
 11 26  2  0  0  0  0
 11 31  1  0  0  0  0
 12 27  1  0  0  0  0
 12 31  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 53  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 29 55  1  0  0  0  0
 30 34  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 58  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
 36 37  2  0  0  0  0
 36 39  1  0  0  0  0
 36 41  1  0  0  0  0
 37 59  1  0  0  0  0
 38 40  1  0  0  0  0
 38 60  1  0  0  0  0
 39 40  2  0  0  0  0
 39 61  1  0  0  0  0
 40 62  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1297👍, 0💬