Molecule FYI-1002815

A

Molecule Summary:

ID: FYI-1002815
Names:
InChIKey: WZHPNNQXMINMAU-UHFFFAOYSA-N
SMILES: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC2CCCCC2

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002815 Edit

Molecule Structure InChIKey: WZHPNNQXMINMAU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002815
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
   12.1242    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    9.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0002    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  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
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002815-3D
FYIcenter.com

 50 51  0     0  0  0  0  0  0999 V2000
   -3.7084    2.7217    0.1006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0341    1.0954   -1.9125 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -0.3210    0.9015 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433   -2.0051   -2.1997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2613   -1.5663    1.6271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9520    0.8562    1.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -2.4894    0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4430   -0.6188   -0.4587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0998    1.4157   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    2.8042    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5737    1.2748   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245    3.1221    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909    1.5964    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.9746    0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5096    0.6722   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.6427   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4111    1.7001   -0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407   -0.9295   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.0984    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0800   -1.7558   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275    1.4133   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345   -3.6038   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926   -3.1711    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -2.5038    1.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6781   -2.1379    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.6576    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    3.5753   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    2.8743    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166    1.9515   -1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7818    0.2540   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    2.4493    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    4.1430    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    1.5465    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3581    0.8406    1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222    3.1428    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616    3.7459    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    2.7271   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -1.9595    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792   -4.3043    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2742   -4.1136   -0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -2.4774   -0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -4.0528   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -2.2226    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403   -3.1757    2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093   -1.5923    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -1.4870    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -1.6149    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -3.0352    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1803    0.0642   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7100   -1.5920   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 22  1  0  0  0  0
  7 43  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 977👍, 0💬