Molecule FYI-1004595

A

Molecule Summary:

ID: FYI-1004595
Names:
InChIKey: FQBPPNVCSASUAE-UHFFFAOYSA-N
SMILES: CCN5CCN(Cc4ccc(Nc3ncc(OC(F)(F)F)c(c2cc(F)c1nc(C)n(C(C)C)c1c2)n3)nc4)CC5

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004595 Edit

Molecule Structure InChIKey: FQBPPNVCSASUAE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN5CCN(Cc4ccc(Nc3ncc(OC(F)(F)F)c(c2cc(F)c1nc(C)n(C(C)C)c1c2)n3)nc4)CC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004595
FYIcenter.com

 41 45  0  0  0  0  0  0  0  0999 V2000
    7.2747   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    7.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    9.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    9.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   10.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615   11.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2595    9.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580   10.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  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
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 13  1  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
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 26  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 32 25  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 31  1  0  0  0  0
 37 20  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004595-3D
FYIcenter.com

 73 77  0  0  0  0  0  0  0  0999 V2000
   -2.2273  -17.7059    4.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636  -16.7907    3.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561  -15.5037    3.1651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2487  -14.7347    2.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785  -14.0749    3.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680  -13.1680    4.7932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379  -11.9187    4.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311  -11.0793    3.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736  -11.2468    2.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0879  -10.5113    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -9.6010    2.8818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8225   -8.8890    2.5820 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -9.1262    1.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -9.9679    0.6167 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824  -10.2528   -0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8454   -9.7430   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047  -10.0458   -0.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920  -11.3124   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004  -12.2106   -1.0631 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8099  -11.1591   -2.8537 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2296  -11.8075   -1.3170 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941   -8.8086    0.9229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2659   -8.0820    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936   -7.6640    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3314   -7.0634    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1001   -6.7430   -0.7059 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7587   -6.8248    1.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9198   -6.2750    2.1194 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8405   -6.2852    3.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367   -5.7905    4.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6317   -6.8071    3.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1478   -7.0462    5.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5636   -8.4279    5.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4929   -5.9659    6.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -7.1771    2.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823   -7.8088    2.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885   -8.5136    1.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -9.3851    4.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343  -10.1272    4.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847  -13.9215    5.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095  -14.6607    4.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435  -18.6946    4.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119  -17.8351    3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894  -17.3273    4.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599  -17.3323    3.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343  -16.6607    4.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533  -13.9647    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556  -15.3720    2.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893  -13.5750    3.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538  -14.8605    4.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414  -11.3020    4.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804  -12.1076    3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623  -11.9695    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880  -10.6884    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -8.3059    3.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915  -10.9381   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054   -7.8065   -0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8018   -5.5115    3.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2670   -6.5604    5.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6321   -4.8924    4.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0530   -7.0338    5.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6525   -8.5323    5.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756   -9.2176    5.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1683   -8.6084    6.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480   -5.9882    6.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9210   -6.1253    7.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518   -4.9663    5.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0538   -8.0964    3.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -9.9227    5.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945  -13.2511    5.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952  -14.6599    5.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793  -13.9087    3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521  -15.2316    4.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  1  0  0  0  0
  8 39  2  0  0  0  0
  9 10  2  0  0  0  0
  9 53  1  0  0  0  0
 10 11  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  2  0  0  0  0
 12 13  1  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  2  0  0  0  0
 24 25  2  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 36  1  0  0  0  0
 36 68  1  0  0  0  0
 38 39  1  0  0  0  0
 39 69  1  0  0  0  0
 40 41  1  0  0  0  0
 40 70  1  0  0  0  0
 40 71  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1859👍, 0💬