Molecule FYI-1002850

A

Molecule Summary:

ID: FYI-1002850
Names:
InChIKey: GUEMGVWYVLHLBC-UHFFFAOYSA-N
SMILES: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C2CCCCC2

Received at FYIcenter.com on: 2023-04-24

Molecule ID: FYI-1002850 Edit

Molecule Structure InChIKey: GUEMGVWYVLHLBC-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002850
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    5.4124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  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
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 23  1  0  0  0  0
  5 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002850-3D
FYIcenter.com

 52 53  0     0  0  0  0  0  0999 V2000
   -1.8239   -4.1149    1.0418 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8979   -0.2334    1.4417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881   -2.1744   -0.7510 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    1.1113    1.9618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -1.2976    2.2813 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5887    1.6584   -1.3200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -1.3727   -1.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6893   -3.6259   -0.8403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    2.4457    0.6131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -1.6986    0.5252 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092   -0.1296   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087    0.3704    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.4813   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2187    0.4145   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -1.4349   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -0.9342   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.7651    0.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4683    0.0782    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011   -2.0576    1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7004   -0.3713   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -2.5071    0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331   -1.6638   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    1.4340   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    3.8411    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    4.5782   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    4.5692    0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    5.3615   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    0.6084   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598   -0.2810    1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    1.3714    0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658   -1.7923   -1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3230   -2.2606   -0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296    0.7103   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    1.1810   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4323   -0.7758   -2.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428   -2.4332   -2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.8485   -2.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -1.6688   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5111   -2.7284    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.3008   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    2.1954    1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    4.2897    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530    3.9145   -0.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    4.1231   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8592    5.6142   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4314    4.9991    1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8963    3.5412    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3410   -0.8982    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1340   -2.4384    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7302    4.9384   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5378    5.3428    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730    6.4067   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  6 23  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 41  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 2861👍, 0💬