Molecule FYI-1001437

Home > Molecule

A

Molecule Summary:

ID: FYI-1001437
SMILES: CN(C)C(=O)C1=NC=C(N=C1)N2C(=NC(C)=N2)[C@H](C)NC(=O)C3C=C(C=C(OC(F)(F)F)C=3)C4CC4

Received at FYIcenter.com on: 2022-07-25

Molecule ID: FYI-1001437 Edit

Molecule Structure SMILES String: CN(C)C(=O)C1=NC=C(N=C1)N2C(=NC(C)=N2)[C@H](C)NC(=O)C3C=C(C=C(OC(F)(F)F)C=3)C4CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001437
FYIcenter.com

 36 39  0  0  1  0  0  0  0  0999 V2000
   13.9529   13.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6619   11.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7022   10.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3303   11.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2899   12.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393   10.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7077    9.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4167    8.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572    7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7886    7.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796    9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1660    5.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334    4.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9722    2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    4.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  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
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 18 20  1  1  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
 33 27  1  0  0  0  0
 33 23  2  0  0  0  0
 34 25  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 34  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001437-3D
FYIcenter.com

 60 63  0  0  1  0  0  0  0  0999 V2000
    3.8521   -4.0281   -7.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.4151   -6.8279 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -5.8221   -6.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634   -3.3803   -6.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -2.2146   -6.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8539   -3.6627   -5.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442   -4.9295   -5.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3783   -5.0830   -4.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8866   -4.0118   -3.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4396   -2.7514   -3.7660 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162   -2.5935   -4.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7542   -4.1974   -2.4260 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8347   -3.3599   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7806   -3.7978   -0.5199 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2703   -4.9003   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4949   -5.5609   -0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986   -5.2589   -2.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793   -2.1381   -1.1245 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4247   -1.3738    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.5022   -1.0220 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5852   -1.5304   -1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8125   -0.3300   -1.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874   -2.0098   -0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716   -3.2219   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -3.6944   -1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -2.8890   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -1.7107    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -0.9562    0.8684 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2295   -1.6096    1.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239   -2.9535    1.5627 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4339   -1.2993    2.9559 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0133   -1.1471    1.2940 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2937   -1.2455   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0502   -5.0717   -1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552   -5.3673   -3.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -5.3756   -2.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213   -4.8951   -8.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1669   -3.2944   -8.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -3.5712   -7.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714   -6.4383   -7.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -6.0824   -5.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2853   -6.0264   -7.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7068   -6.1047   -4.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -1.5760   -4.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6870   -5.2576    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3662   -5.2506   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4207   -6.6495   -0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1080   -1.4562   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0962   -1.8830    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970   -0.3674    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5129   -1.2664    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137   -3.4506   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4654   -3.8170   -2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -3.2476   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.3143    0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   -5.8669   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -6.3040   -3.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -4.5503   -3.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -6.3419   -2.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -4.5841   -2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 13  1  0  0  0  0
 18 48  1  6  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 21  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  2  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 55  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 56  1  0  0  0  0
 35 36  1  0  0  0  0
 35 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-08-27, 2250👍, 0💬