Molecule FYI-1004602

A

Molecule Summary:

ID: FYI-1004602
Names:
InChIKey: XFDLHMOCBWOULP-UHFFFAOYSA-N
SMILES: CCN5CCN(Cc4cccc(Nc3ncc(F)c(c2cc(F)c1nc(C)n(C(C)C)c1c2)n3)n4)CC5

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

Molecule ID: FYI-1004602 Edit

Molecule Structure InChIKey: XFDLHMOCBWOULP-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN5CCN(Cc4cccc(Nc3ncc(F)c(c2cc(F)c1nc(C)n(C(C)C)c1c2)n3)n4)CC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1004602
FYIcenter.com

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2779    3.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9989    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3987    2.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0775    3.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3564    4.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9566    4.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4772    3.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1560    4.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5558    5.0199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2345    6.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5134    7.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1137    7.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4349    6.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3926    8.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928    8.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2718    9.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9505   11.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503   11.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0713    9.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0290   12.2691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9957   12.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7268   11.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8976   10.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    9.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348    9.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    7.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   12.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1922    8.6689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3202    1.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    1.2489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    2.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    2.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208    1.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3757    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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  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 12  1  0  0  0  0
 15 14  2  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
 19 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 16  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 22  1  0  0  0  0
 28 11  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 30 31  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004602-3D
FYIcenter.com

 69 73  0     0  0  0  0  0  0999 V2000
    3.5876    0.3359    2.8886 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    4.3953    2.0833 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -2.3899   -0.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105   -4.3217    1.2210 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    0.2937   -1.6705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660    0.1070   -0.7829 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -0.3397    0.1158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6401    2.1684    0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306    2.0287    0.4741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    3.9456    1.2231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -3.4563    0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289   -2.8245   -0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -3.8868    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371   -3.2542    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -1.9833   -1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -4.7303    2.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -1.0448   -1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -5.8838    3.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    0.4539   -3.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    0.7782   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428   -1.3955   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.3660   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    0.3697    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9130    1.9279   -3.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -0.2116   -3.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4215    1.5160   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    1.8445    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981    0.9458   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.7086    1.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4784   -0.5067   -1.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -1.0167   -2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204    1.4490    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2093    0.6886   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    2.6087    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621    2.7416    0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089    3.8379    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332    4.4668    1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2173   -4.3277   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968   -3.1063    0.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -1.9933   -1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0424   -3.6479   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971   -3.0605    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -4.7026    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411   -3.6103    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -2.3842    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353   -2.8500   -2.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -1.4181   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -5.0703    2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -3.8970    3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -5.5658    3.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -6.6832    2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -6.3164    3.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.0434   -3.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6453   -2.3304   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    2.0130   -4.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8549    2.4183   -3.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    2.4972   -3.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3647   -0.1396   -4.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6190   -1.2765   -3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401    0.2321   -2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    1.8307   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4932   -0.7454   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703   -1.4852   -1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -1.8024   -2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8377   -0.2886   -2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    1.7033    2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143    1.3852   -0.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576    2.7518    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    5.4366    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 36  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  2  0  0  0  0
  6 28  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  1  0  0  0  0
  8 28  1  0  0  0  0
  8 35  1  0  0  0  0
  8 68  1  0  0  0  0
  9 34  2  0  0  0  0
  9 35  1  0  0  0  0
 10 35  2  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 21  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  2  0  0  0  0
 20 26  1  0  0  0  0
 21 30  2  0  0  0  0
 21 54  1  0  0  0  0
 22 31  1  0  0  0  0
 23 29  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  2  0  0  0  0
 26 61  1  0  0  0  0
 27 32  1  0  0  0  0
 27 34  1  0  0  0  0
 28 33  2  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 69  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 432👍, 0💬