Molecule FYI-1002906

A

Molecule Summary:

ID: FYI-1002906
Names:
InChIKey: QTGKMRQRFDISKZ-UHFFFAOYSA-N
SMILES: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC2CCCCC2

Received at FYIcenter.com on: 2023-04-25

Molecule ID: FYI-1002906 Edit

Molecule Structure InChIKey: QTGKMRQRFDISKZ-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002906
FYIcenter.com

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.6996   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   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
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 N   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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
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  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
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 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 25 13  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002906-3D
FYIcenter.com

 54 55  0  0  0  0  0  0  0  0999 V2000
    2.5558   -0.5487   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    0.2426   -0.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786   -0.3409   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524   -1.4470   -1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    0.5487   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8127    0.8382   -1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526    1.7102   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7917    2.0323   -2.6483 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1883    2.7811   -3.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977    3.0816   -3.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0301    3.3213   -4.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5760    4.5612   -5.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2207    5.2047   -6.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6010    6.7658   -6.8368 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8764    7.7948   -6.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4279    6.7577   -8.2703 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5436    7.1835   -5.9434 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3359    4.6167   -6.8865 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2307    5.3109   -8.1898 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7932    3.3862   -6.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1399    2.6830   -5.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6543    1.4557   -4.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3346    0.5345   -5.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6788   -0.8534   -5.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018   -1.9748   -6.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9179   -1.9798   -5.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6127   -0.6636   -6.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8462    0.5334   -5.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6985    0.0030    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6339   -1.4971    0.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.7186   -1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7131    0.0419    0.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    1.4861    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1078    1.3223   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082   -0.0981   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7502    1.1898   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710    2.6545   -0.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7005    5.0259   -4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5835    8.4818   -5.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6909    2.9714   -6.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0043    0.9674   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4880   -1.1018   -4.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230   -1.8592   -7.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0172   -2.9356   -6.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4820   -2.8075   -6.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8989   -2.1616   -4.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7377   -0.5517   -7.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6222   -0.6813   -5.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977    1.4472   -5.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0133    0.5789   -4.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  2  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1638👍, 0💬