Molecule FYI-1003990

A

Molecule Summary:

ID: FYI-1003990
Names:
InChIKey: NPHMBEITUSDJSM-UHFFFAOYSA-N
SMILES: C=Cc4ccc(CSc3nnc(c2ccc1nc(C)ccc1c2)o3)cc4

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1003990 Edit

Molecule Structure InChIKey: NPHMBEITUSDJSM-UHFFFAOYSA-N

Molecule Structure SMILES String: C=Cc4ccc(CSc3nnc(c2ccc1nc(C)ccc1c2)o3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003990
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   12.5341   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217   12.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967   12.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    9.9109    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    9.7803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    8.7399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    7.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    7.8186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0381    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    9.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.9109    0.0000 C   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  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
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 11 10  1  0  0  0  0
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 13  9  1  0  0  0  0
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 15 14  2  0  0  0  0
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 17 16  2  0  0  0  0
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 23 17  1  0  0  0  0
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 24 14  1  0  0  0  0
 25  6  1  0  0  0  0
 26 25  2  0  0  0  0
 26  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003990-3D
FYIcenter.com

 43 46  0  0  0  0  0  0  0  0999 V2000
    4.8402   -1.2709   -2.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0861   -1.1495   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -1.4169    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -0.7137    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732   -0.9608    2.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3443   -1.9278    2.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370   -2.2318    4.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322   -3.4957    5.1341 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3640   -3.7196    6.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8134   -2.7421    7.4443 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3581   -3.3358    8.5611 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -4.6373    8.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9418   -5.6955    9.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198   -5.2836    9.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0116   -6.2009   10.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6979   -7.5362   10.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6059   -8.2687   10.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3139   -9.5357   11.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966  -10.1349   12.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1471  -10.1463   10.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2191   -9.3839    9.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4721   -8.0048    9.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -7.0698    9.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529   -4.9623    7.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5068   -2.4027    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4244   -1.0438   -3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0580   -0.8117   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178    0.0423    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012   -0.3975    3.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -1.3094    5.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -2.5896    4.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808   -4.2318    9.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9445   -5.8669   10.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9600   -9.3351   12.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9293  -10.8829   11.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6443   -3.4236    2.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9458   -2.9972   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  2  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
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 23 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 1979👍, 0💬