Molecule FYI-1002378

A

Molecule Summary:

ID: FYI-1002378
Names:
InChIKey: HJQMFHCHJORYMY-VHSXEESVSA-N
SMILES: COC[C@@H]2O[C@H](n1ccc(N(C)C)nc1=O)CS2

Received at FYIcenter.com on: 2023-03-10

Molecule ID: FYI-1002378 Edit

Molecule Structure InChIKey: HJQMFHCHJORYMY-VHSXEESVSA-N

Molecule Structure SMILES String: COC[C@@H]2O[C@H](n1ccc(N(C)C)nc1=O)CS2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002378
FYIcenter.com

 18 19  0  0  1  0  0  0  0  0999 V2000
   12.2452    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4223    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    2.7044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683    2.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    1.7181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    2.7857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    0.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988    4.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918    0.0000    0.0000 C   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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  1  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  2  0  0  0  0
 18  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002378-3D
FYIcenter.com

 35 36  0     1  0  0  0  0  0999 V2000
   -3.4302   -1.4354   -0.9559 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9116   -0.2507    0.8664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7582    1.5195   -0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490   -2.7109    0.0709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549   -0.6304    0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -0.9106    0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0412    0.9380    0.0033 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -1.1529    0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6647   -1.2858   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2770   -0.6425    0.6668 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1581    0.5890    0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113    0.7364    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -1.4847    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138    1.3078    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808    0.3880    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1569    0.2428    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    2.0817   -0.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488    2.7010   -0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -2.1230    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020   -0.3868   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -2.1486   -1.8138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.3651    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2153    0.3268    0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0258    1.0523    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    1.3638    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7436    2.3814    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537    0.9421    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -0.2798    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   -0.4897   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1033    3.0099   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3738    2.1102   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276    2.0612   -1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    3.3771   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431    3.2010    0.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002    2.4648   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 755👍, 0💬