Molecule FYI-1002851

A

Molecule Summary:

ID: FYI-1002851
Names:
InChIKey: HBFALEBDZRZUTP-UHFFFAOYSA-N
SMILES: COCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C2CCCCC2

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

Molecule ID: FYI-1002851 Edit

Molecule Structure InChIKey: HBFALEBDZRZUTP-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1002851
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
    9.0498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498    1.4000    0.0000 O   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-1002851-3D
FYIcenter.com

 50 51  0     0  0  0  0  0  0999 V2000
    3.9567   -1.7361   -1.8518 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2712   -0.5515   -1.2664 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050    0.2615    0.5782 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9147    0.7461   -1.3287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -1.4167   -2.4288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    0.8208    2.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6702    0.7057    1.9625 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835   -0.9100    0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0024    3.4661   -0.8481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.5609    0.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1727    1.5704   -0.4135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097   -1.4455    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2576   -2.7529    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4922   -1.6954   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078   -3.5705    1.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1400   -2.5143    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -3.8186    1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983   -0.3144   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    0.5504    0.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112   -1.0138   -1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    0.7154    0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7397   -0.8486   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    0.0162    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167    1.2972    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    3.4312    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    3.1885    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829    3.2580   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -0.8297    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -3.3582   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -2.5625    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147   -2.2249   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -0.7426   -0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982   -3.0396    2.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -4.5289    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814   -2.7333    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.9223    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -4.3470    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1823   -1.6939   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732    1.3991    1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680    2.8905   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008    4.4562    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264    3.2768    2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2926    2.4881    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472    1.3825   -1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    3.8496    1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3156    2.1489    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    3.4778   -2.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    3.9295   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    2.2168   -1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  6 24  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 41  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
$$$$

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2023-05-09, 3028👍, 0💬