T3DB: Showing structure for T3D2983: Flucytosine

3366
  -OEChem-03112018033D

13 13  0     0  0  0  0  0  0999 V2000
    2.3815    0.9951   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7475   -0.4935   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -1.0798    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -1.7626   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205    1.2102   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -0.7730    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.5254    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700   -0.1306    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0374    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956   -2.0645    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3457    2.5660   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274   -1.5286   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -2.7295   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3366

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.15
10 0.37
11 0.06
12 0.4
13 0.4
2 -0.57
3 -0.54
4 -0.9
5 -0.66
6 0.21
7 0.16
8 0.84
9 0.38

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
1 5 donor
6 3 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
00000D2600000001

> <PUBCHEM_MMFF94_ENERGY>
20.9013

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.642

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341327906928589495
21040471 1 17690280829751116800
23552423 10 18189059711241635590
241688 4 18191871115155411256
2748010 2 18338233747984985413
29004967 10 18261961837699838169

> <PUBCHEM_SHAPE_MULTIPOLES>
157.13
2.8
1.65
0.56
0.65
0.01
0
0.37
0
-0.53
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
327.918

> <PUBCHEM_SHAPE_VOLUME>
88.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2983: Flucytosine

Structure for T3D2983: Flucytosine