Molecule FYI-1007133

A

Molecule Summary:

ID: FYI-1007133
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-1007133 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-1007133
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
 13 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  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 17  1  0  0  0  0
 24 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007133-3D
FYIcenter.com

 41 44  0  0  1  0  0  0  0  0999 V2000
    1.0648    0.6430   -0.3230 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250    0.2590   -0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874   -0.7860   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765   -1.5419   -1.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -1.1132   -2.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4652   -1.9114   -3.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107   -3.1764   -3.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -4.1630   -4.8746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -5.3056   -4.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -6.5407   -5.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -7.3370   -6.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344   -8.5153   -6.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404   -8.9127   -7.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3410   -8.1286   -6.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -6.9527   -6.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6478   -5.1542   -3.7549 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494   -3.5895   -3.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517   -2.7816   -2.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.8384    0.7111 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527    1.7823    1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6861    2.0253    2.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    1.1330    2.2083 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7884   -0.0355    2.9107 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231    0.8291    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747   -1.2235   -0.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -0.1512   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -1.5560   -4.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -4.0324   -5.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2726   -7.0517   -5.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818   -9.1221   -7.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748   -9.8303   -7.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3541   -8.4329   -6.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -6.3711   -5.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -3.1421   -1.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    1.3821    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    2.7081    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    1.7735    3.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    3.0803    2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    1.5756    2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520   -0.1151    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8670    1.6388    0.1000 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, 1547👍, 0💬