Molecule FYI-1002800

A

Molecule Summary:

ID: FYI-1002800
Names:
InChIKey: POJHCAFYXYVIIB-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc2ccccc2

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

Molecule ID: FYI-1002800 Edit

Molecule Structure InChIKey: POJHCAFYXYVIIB-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NCc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002800
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002800-3D
FYIcenter.com

 38 39  0     0  0  0  0  0  0999 V2000
   -2.8219    3.1814    0.2478 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6523    0.5239    0.0293 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -3.1757    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542   -0.7591    0.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636    1.7510    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -2.4427   -0.6973 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2914    0.1750    0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648    0.6686   -1.6431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    0.2561    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -0.8943   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012    0.4584    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.3258    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932   -0.7932   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    1.5078    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    1.6089    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    0.9261    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -2.2165   -0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2622    0.6294    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    0.8580   -1.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    0.2584    1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    0.4869   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2566    0.1870   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6062   -4.5211    0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    1.8665    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314    2.0311   -0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.7460   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9079   -1.6839   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    2.4218    0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642    0.6795    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    1.0870   -2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1443    0.0243    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.4307   -2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3727   -0.1422   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091    1.5730   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024   -0.1023   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -5.1652    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375   -4.5953    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4776   -4.8464   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 2209👍, 0💬