Molecule Editor

Molecule ID: FYI-1016170 Edit

Molecule Structure InChIKey: AJDZBNLDJRQBKB-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCn2c(=O)oc1cc(S(=O)(=O)O)ccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1016170
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.9556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    4.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9307    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2369    3.7718    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5280    2.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9458    5.1412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6063    4.0629    0.0000 O   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  2  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15  4  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016170-3D
FYIcenter.com

 28 29  0     0  0  0  0  0  0999 V2000
   -4.2528    0.6773   -0.2112 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0775   -2.3963   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589   -2.9124   -0.0227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9096    0.4132    1.2620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932    2.0985   -0.4910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857   -0.3167   -1.1290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276    1.6848   -1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0602    1.3720    0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.7372    0.3540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.1687    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -0.0576    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269   -1.1836   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034    1.1201    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5502    0.3319   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635   -2.0778    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -0.9648   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.5249   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    1.3656    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    1.2268   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3979    0.7178    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2737   -0.7854    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711    1.9172    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355   -1.7791   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    1.2504   -1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -0.2766   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0384    2.3722    0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5710    0.9911    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0711    2.1383   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 27  1  0  0  0  0
  7 19  1  0  0  0  0
  7 28  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
$$$$