Molecule FYI-1010206

A

Molecule Summary:

ID: FYI-1010206
Names:
InChIKey: UUWIBPIQTMQZCC-UHFFFAOYSA-O
SMILES: O=C(Nc2nc(c1ccc[nH]1)cs2)C6=N[NH+]5C=CC(N3CC4CC3CO4)=NC5=C6

Received at FYIcenter.com on: 2024-06-03

Molecule ID: FYI-1010206 Edit

Molecule Structure InChIKey: UUWIBPIQTMQZCC-UHFFFAOYSA-O

Molecule Structure SMILES String: O=C(Nc2nc(c1ccc[nH]1)cs2)C6=N[NH+]5C=CC(N3CC4CC3CO4)=NC5=C6

Download SDF Download SVG Structure in 2D SDF:

FYI-1010206
FYIcenter.com

 29 34  0  0  0  0  0  0  0  0999 V2000
    9.6168    3.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3109    2.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3109    4.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6993    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5153    1.1738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357    1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357    2.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5153    3.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9589    3.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2793    3.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0953    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2793    5.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9589    5.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2168    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    4.6322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.1997    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0623    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3938    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7001    0.0000 O   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
    2.4249    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    1.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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 10 11  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 14 15  2  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
 17 22  1  0  0  0  0
 16 19  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010206-3D
FYIcenter.com

 47 52  0  0  1  0  0  0  0  0999 V2000
    2.6608    0.6501   -0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.0043    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -0.2172    1.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1866    0.2524    0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208    0.8160   -0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675    1.1410   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    1.7425   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6335    2.1696   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972    2.6268   -2.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    2.4648   -3.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7819    1.9457   -2.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.8497    0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087    0.0661    1.8888 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767   -0.6244    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -1.4051    2.2356 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -1.8969    2.4711 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0866   -2.0275    3.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   -1.9412    4.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3583   -1.6554    3.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183   -1.7523    3.4610 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2851   -1.4993    4.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7708   -1.2249    4.4429 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9930   -2.1310    3.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8088   -1.5170    2.4990 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.2135   -0.0338    2.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8769    0.1029    3.8578 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0077   -1.3230    1.9301 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -1.2047    1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169   -0.4488    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.7180    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    2.1548   -0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8297   -2.8452    2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072   -2.2285    4.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8255   -0.6240    5.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4645   -1.3338    5.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8734   -3.1937    3.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6278   -1.9184    1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3723    0.6622    2.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9530    0.2209    1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511    0.1569    0.0385 H   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
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  3 30  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
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  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  2  0  0  0  0
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 18 38  1  0  0  0  0
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 19 27  2  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 47  1  0  0  0  0
M  END
$$$$

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