Molecule FYI-1001261

Home > Molecule

A

Molecule Summary:

ID: FYI-1001261
SMILES: COC1=CC=CC=C1N1CCN(CC1)C(=O)C1=CSC(=N1)N1N=C(C=C1C(F)(F)F)C1=CC=CC=C1O

Received at FYIcenter.com on: 2022-04-17

Molecule ID: FYI-1001261 Edit

Molecule Structure SMILES String: COC1=CC=CC=C1N1CCN(CC1)C(=O)C1=CSC(=N1)N1N=C(C=C1C(F)(F)F)C1=CC=CC=C1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001261
FYIcenter.com

 59 63  0  0  0  0  0  0  0  0999 V2000
    5.4641   -3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    3.1683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6456    1.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    2.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9784    2.9409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    1.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    1.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9958   -0.4954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161    0.0114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    0.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7579    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    4.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    2.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    1.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -2.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879    0.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.6168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    3.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481    1.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210    4.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    5.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269    4.3441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0269    2.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1609    1.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 18 53  1  0  0  0  0
 25 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 37 59  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001261-3D
FYIcenter.com

 59 63  0  0  0  0  0  0  0  0999 V2000
    7.6440   -1.5692   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -1.3290   -0.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -1.5014   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661   -1.8768   -1.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -2.1365   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484   -2.0333   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -1.6317    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -1.3320    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469   -0.8868    1.7150 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363   -1.2987    2.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132   -0.0714    3.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    0.9208    3.9033 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0077    1.3090    2.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5954    0.1036    2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    1.5169    5.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    2.2090    5.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164    1.2823    6.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6183    1.2825    7.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.8797    8.4736 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    0.8458    7.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    1.0991    5.9307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0722    0.5668    7.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.0350    8.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589   -0.1803    8.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    0.3100    6.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    0.7356    6.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530    1.3373    4.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871    1.5600    4.3511 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.5441    3.8988 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    2.5304    4.7760 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877   -0.7813    9.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709   -1.8552    9.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033   -2.4220   10.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586   -1.9138   11.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970   -0.8620   10.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717   -0.3104    9.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    0.7116    8.6808 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6003   -1.3940   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805   -0.8714   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337   -2.6092   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7162   -1.9842   -2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945   -2.4250   -3.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6145   -2.2470   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502   -1.5210    0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -1.8085    3.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -2.0220    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5722   -0.4390    4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.4249    2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    1.9593    3.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833    1.9009    2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669   -0.3807    2.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761    0.5132    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    1.4569    8.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    0.3495    6.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -2.2529    9.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -3.2489   11.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7167   -2.3358   12.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752   -0.4768   10.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324    0.8657    8.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  2  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  2  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 33 34  2  0  0  0  0
 33 56  1  0  0  0  0
 34 35  1  0  0  0  0
 34 57  1  0  0  0  0
 35 36  2  0  0  0  0
 35 58  1  0  0  0  0
 36 37  1  0  0  0  0
 37 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-05-01, 468👍, 0💬