Molecule FYI-1011065

A

Molecule Summary:

ID: FYI-1011065
Names:
InChIKey: GRAKRUBPFWMJSZ-UHFFFAOYSA-N
SMILES: CCc4ccc3NC(=O)C2(NN=C(c1ccc(C(F)(F)F)nc1)S2)c3c4

Received at FYIcenter.com on: 2024-07-26

Molecule ID: FYI-1011065 Edit

Molecule Structure InChIKey: GRAKRUBPFWMJSZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4ccc3NC(=O)C2(NN=C(c1ccc(C(F)(F)F)nc1)S2)c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1011065
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.7791    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8982    1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2368    3.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3111    4.4519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    2.5135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    0.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6789    0.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6045    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1770    2.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8238    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    8.0810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1137    3.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4832    3.4283    0.0000 C   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  2  0  0  0  0
 11 12  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
  7 20  2  0  0  0  0
  7 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011065-3D
FYIcenter.com

 39 42  0     1  0  0  0  0  0999 V2000
    0.4993    0.0675    0.8376 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9794   -0.2995   -0.7695 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538   -1.9210    0.5717 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6867    0.0969    1.3481 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596    3.1736    0.5225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    2.3022    0.7451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.9632   -1.4845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108    0.8740   -1.5744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -0.6263    1.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    0.8495   -0.1434 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1326    0.1918   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0543    1.0921    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    2.2626    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5349   -1.0802   -0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -1.4286   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835    0.7733    0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.3872   -0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -0.5098    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -2.7931   -0.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    0.1407   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2246   -3.7915    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    0.4235   -1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823   -0.3781    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294    0.1812   -1.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351   -0.3398    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1840   -0.6112    0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057    3.1053    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6115    1.7415   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -1.7858   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    1.4843    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8331   -0.7922    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692   -3.1570   -1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -2.7501   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -3.8909    0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8247   -3.4789    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757   -4.7779    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384    0.8321   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -0.6321    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309    0.4006   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 17  2  0  0  0  0
  9 23  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-06, 1714👍, 0💬