Molecule FYI-1007132

A

Molecule Summary:

ID: FYI-1007132
Names:
InChIKey: RQHDPBXCKHFVJJ-UHFFFAOYSA-N
SMILES: O=C(Nc3ccc2cc(c1ccccc1)sc2c3)N4CCC(F)C4

Received at FYIcenter.com on: 2024-02-02

Molecule ID: FYI-1007132 Edit

Molecule Structure InChIKey: RQHDPBXCKHFVJJ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc3ccc2cc(c1ccccc1)sc2c3)N4CCC(F)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007132
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.3332    7.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208    7.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208    5.8530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208    3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6437    2.5660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2534    5.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    7.9530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    7.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    7.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    7.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    5.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    5.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    5.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    3.7836    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
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 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
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 20 19  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007132-3D
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
    1.0945    0.7186    0.2272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.3276    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7769    0.0231   -1.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.1791   -2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197    1.0247   -2.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3414    1.1104   -3.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    0.3414   -4.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093    0.2405   -6.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -0.6506   -7.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -1.0546   -8.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878   -1.4084   -9.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150   -1.8042  -10.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -1.8436  -11.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -1.4784  -10.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308   -1.0866   -8.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   -1.3292   -6.2311 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789   -0.4777   -4.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -0.5574   -3.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0876    0.1112    1.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    0.1977    2.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.3497    3.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083   -0.7436    2.4034 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7164   -2.0806    2.1458 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349    0.0115    1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378   -0.6366   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    1.6373   -1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5276    1.7576   -3.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658    0.7960   -6.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -1.3761   -9.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783   -2.0831  -11.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -2.1588  -12.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.5039  -10.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161   -0.8210   -8.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4381   -1.2150   -3.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.3595    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    1.2516    2.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   -1.2105    3.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.4230    4.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022   -0.5543    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383   -0.4871    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260    1.0345    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 1954👍, 0💬