Molecule FYI-1003023

A

Molecule Summary:

ID: FYI-1003023
Names:
InChIKey: XHFXUIRLZODARB-UHFFFAOYSA-N
SMILES: CNS(=O)(=O)c2c(F)c(F)c(SCCc1ccc(C(=O)O)cc1)c(F)c2NC3CCCCCCC3

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003023 Edit

Molecule Structure InChIKey: XHFXUIRLZODARB-UHFFFAOYSA-N

Molecule Structure SMILES String: CNS(=O)(=O)c2c(F)c(F)c(SCCc1ccc(C(=O)O)cc1)c(F)c2NC3CCCCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003023
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
   10.9120    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    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
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303    6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660    8.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303    9.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    9.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    9.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5076    8.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 15  7  1  0  0  0  0
 16  3  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 21  2  0  0  0  0
 26 20  2  0  0  0  0
 26  2  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 35 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003023-3D
FYIcenter.com

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.3943    1.7998    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.6073   -0.1543 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.8026   -1.7238 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -0.3714   -2.4522 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    2.1190   -2.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9249    0.7726   -1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619   -0.4635   -1.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.6024   -1.8011 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504   -0.5536   -1.6615 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5187   -1.7583   -1.8259 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7364    0.5738   -1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5310    0.4976   -1.4188 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684   -0.2571   -3.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    0.6740   -4.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    0.1693   -5.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039   -0.5418   -6.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5220   -0.8291   -7.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7593   -0.4339   -8.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1138   -0.5865   -9.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9118    0.1477  -10.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885   -1.6047  -10.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6782    0.2125   -7.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3536    0.5084   -6.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767    1.7961   -1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8358    2.8540   -0.8919 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    1.9611   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    3.1914   -1.1936 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6562    4.5153   -1.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    5.5094   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5464    5.9849   -1.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7958    7.3286   -2.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    7.5557   -3.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    7.5360   -2.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1515    6.2371   -2.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3639    4.9291   -2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    1.4940    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948    2.4256    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    2.3779    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -0.1125   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791   -1.2286   -3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0475   -0.4486   -3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1305    1.6521   -4.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5799    0.8713   -4.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2225   -0.8235   -6.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7616   -1.2952   -8.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138   -2.2275   -9.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6402    0.5327   -7.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0733    1.0571   -5.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1405    3.2449   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3833    4.4531   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232    6.3672   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    5.0039    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    6.1166   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532    5.2063   -2.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712    8.1378   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9820    7.4646   -3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388    8.5566   -3.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1944    6.8730   -3.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1019    7.7940   -1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0205    8.3416   -2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377    6.2010   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917    6.2909   -3.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    4.1588   -2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    4.9346   -3.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  2  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 1406👍, 0💬