Molecule FYI-1003656

A

Molecule Summary:

ID: FYI-1003656
Names:
InChIKey: JURQNGUJDUAALK-UHFFFAOYSA-N
SMILES: Cc1cc(Cl)ccc1Oc3cc(F)c(S(=O)(=O)Nc2ncns2)cc3F.CN2CC(n1cccn1)C2

Received at FYIcenter.com on: 2023-07-15

Molecule ID: FYI-1003656 Edit

Molecule Structure InChIKey: JURQNGUJDUAALK-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cc(Cl)ccc1Oc3cc(F)c(S(=O)(=O)Nc2ncns2)cc3F.CN2CC(n1cccn1)C2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003656
FYIcenter.com

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.0495    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0495    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4743    6.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6868    7.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1744    5.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7743    7.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8992    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4121    4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4122    5.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998    6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    5.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    4.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    3.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1996    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    7.7543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    6.3545    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0456    4.9621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4150    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1150    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1782    6.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    2.1544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314    1.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7000    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0645    3.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171    2.3765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4639    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1641    2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 11 25  2  0  0  0  0
 11 22  1  0  0  0  0
  1 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 30 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 36  1  0  0  0  0
 27 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003656-3D
FYIcenter.com

 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.8806    1.9417    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913    0.9480    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5414    1.4944    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233    0.7116    0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0037    1.6156    0.3079 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392   -0.6597    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7767   -1.2313    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189   -0.4356    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638   -0.9902    0.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -2.2907    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798   -3.1760   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -4.4843   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8876   -5.2946   -0.8525 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -4.9186    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4189   -6.4694    1.8825 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3594   -6.4299    3.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774   -6.8196    1.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020   -7.5710    1.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5293   -8.2501    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -7.7625   -0.8933 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5423   -8.6870   -1.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1535   -9.8204   -1.5044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2757   -9.7788    0.1653 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790   -4.0527    2.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9528   -2.7411    1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3332   -1.9231    2.5841 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.0616   -0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462   -0.6071   -0.3054 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -1.4531    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -0.1295    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295    0.1389    0.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    0.8444   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4398    0.4641   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0811   -0.3651   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852   -0.4892    0.8092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    0.4899    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    2.9636    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    1.7779    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571    1.8884   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179    2.5582    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -1.3547    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8254   -2.2999   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753   -2.8573   -1.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242   -8.1935    2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -8.5068   -2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8573   -4.3639    3.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -2.0414   -1.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1924   -0.3658   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302   -1.1640    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637   -2.2983    0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -1.8074    1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131   -0.1352    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.4487   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471    0.7365   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0152   -0.8858   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    1.5215    0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9295    0.4126    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  2  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  0  0  0  0
 30 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  0  0  0  0
 32 33  2  0  0  0  0
 32 53  1  0  0  0  0
 33 34  1  0  0  0  0
 33 54  1  0  0  0  0
 34 35  2  0  0  0  0
 34 55  1  0  0  0  0
 36 56  1  0  0  0  0
 36 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1707👍, 0💬