Molecule FYI-1004604

A

Molecule Summary:

ID: FYI-1004604
Names:
InChIKey: ADSCNCWJKAJZMG-UHFFFAOYSA-N
SMILES: CCC5CN(Cc4ccc(Nc3ncc(F)c(c2cc(F)c1nc(C)n(C(C)C)c1c2)n3)nc4)CCN5C(C)C

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

Molecule ID: FYI-1004604 Edit

Molecule Structure InChIKey: ADSCNCWJKAJZMG-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC5CN(Cc4ccc(Nc3ncc(F)c(c2cc(F)c1nc(C)n(C(C)C)c1c2)n3)nc4)CCN5C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1004604
FYIcenter.com

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.7282    3.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188    2.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737    1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    1.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471    3.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    4.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    0.3149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6849    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7301    2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0491    1.9687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4584    3.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    3.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2318    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2770    5.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    5.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036    4.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9581    6.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5940    6.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6392    7.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0485    8.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4126    9.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3674    8.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8219   10.3957    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017    9.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836    8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    7.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    6.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    6.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0280    4.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    9.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6863    7.3240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    4.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    6.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    4.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9546    2.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1513    0.0000 C   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
  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 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  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
 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  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
 26 21  1  0  0  0  0
 27 25  1  0  0  0  0
 28 24  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 30 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 29  1  0  0  0  0
 35 18  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004604-3D
FYIcenter.com

 78 82  0  0  1  0  0  0  0  0999 V2000
    1.8113    1.9576   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    0.8470   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0910    0.4304   -2.1727 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3426    1.6019   -3.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    1.3142   -4.2515 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7181    1.2094   -3.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    2.4070   -3.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449    2.4721   -1.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6221    3.5814   -0.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2109    4.6314   -1.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454    5.7846   -1.0280 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    6.4179    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    5.8680    0.6226 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664    6.5225    1.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8380    7.7013    2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    8.3124    3.1175 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873    8.2074    1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6290    9.4572    2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027    9.8746    3.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0393   11.0786    3.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8488   11.4347    5.0869 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480   11.8981    2.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   13.1092    3.1331 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696   13.4689    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6133   14.7405    1.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6278   12.5154    1.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553   12.5455   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8323   13.1957   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3101   13.1543   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090   11.4881    1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3713   10.2747    1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    7.5824    0.4859 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738    4.5667   -3.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8748    3.4775   -3.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.0544   -4.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   -1.1252   -3.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -0.8300   -2.8515 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.0420   -3.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -0.1090   -4.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.4917   -3.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861    2.2903    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    2.8392   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    1.6002    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2202    1.1717   -1.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.0218   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0603    0.1868   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297    2.5205   -2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    1.8779   -3.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652    1.0546   -4.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    0.3258   -3.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    1.6729   -1.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5221    3.6131    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1302    6.4282   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    6.0611    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9741    9.2746    4.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6010   15.3075    2.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1582   15.3685    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6629   14.5513    1.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0216   11.4943   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6663   14.2339   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8889   12.6543   -1.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0712   13.1863   -2.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3189   14.2417   -0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5439   12.9515   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1138   12.7303   -0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5042    9.9737    0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0076    3.4935   -4.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -0.2572   -5.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    0.2656   -5.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529   -1.4451   -3.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995   -1.9960   -4.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -0.9324   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0057   -0.2021   -5.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.9349   -3.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -0.3626   -4.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -2.6847   -4.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232   -2.6894   -3.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365   -3.2168   -2.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  1  0  0  0  0
  3 46  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 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  2  0  0  0  0
  8  9  2  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 52  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 54  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  2  0  0  0  0
 19 20  2  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 31  1  0  0  0  0
 31 66  1  0  0  0  0
 33 34  1  0  0  0  0
 34 67  1  0  0  0  0
 35 36  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 36 37  1  0  0  0  0
 36 70  1  0  0  0  0
 36 71  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 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1327👍, 0💬