Molecule FYI-1005078

A

Molecule Summary:

ID: FYI-1005078
Names:
InChIKey: YZCUMZWULWOUMD-UHFFFAOYSA-N
SMILES: COc1cc(F)ccc1c3cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc3F

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005078 Edit

Molecule Structure InChIKey: YZCUMZWULWOUMD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(F)ccc1c3cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc3F

Download SDF Download SVG Structure in 2D SDF:

FYI-1005078
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.8999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   13.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1999    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  2  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  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  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
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005078-3D
FYIcenter.com

 46 48  0     1  0  0  0  0  0999 V2000
    6.6266    1.3187   -0.3189 S   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3924   -1.6676   -2.1923 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563    2.3298    0.3979 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3147    0.1207   -0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2358   -1.1792    1.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732   -0.1304    0.5954 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -1.8577    0.2506 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6259    2.1428   -1.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393   -1.5202   -1.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8057    0.9001    1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   -0.0587    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3862    0.3610    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    2.4530    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.5689    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0127   -1.3770    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -0.2528   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    0.4073   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -0.5292   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    0.1298    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -2.2291    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412   -0.0751    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219   -1.2684   -1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0054    1.5392   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -1.8647   -1.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    0.5744    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179    2.1885   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0920    1.7060    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1948   -1.5925    2.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5325    0.4478    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4295    1.8193    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    1.3868    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    2.7512   -0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4165    3.3245    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5285    1.9433    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -1.7512    0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    0.6232    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.9206    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1416   -3.2683   -0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    1.9295   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    1.6463   -1.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722   -2.6612   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4839    0.2612    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4819    3.0696   -1.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7892   -2.4822    2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3341   -0.8359    3.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1392   -1.8935    1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 14  2  0  0  0  0
  7 20  1  0  0  0  0
  8 40  1  0  0  0  0
  9 18  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 23 39  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
$$$$

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2023-10-27, 2496👍, 0💬