ContaminantDB: Showing structure for CHEM043974: 6-Azauracil

68037
  -OEChem-09292108013D

11 11  0     0  0  0  0  0  0999 V2000
   -2.3115   -0.9460   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -0.9726    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.0487    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.0120    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340    1.7114    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246   -0.3648    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064   -0.4387   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392    1.0475   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -2.0640    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624    1.5855    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104    1.5668   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68037

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.37
11 0.06
2 -0.57
3 -0.49
4 -0.37
5 -0.51
6 0.69
7 0.63
8 0.39
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000109C500000001

> <PUBCHEM_MMFF94_ENERGY>
16.0188

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.489

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18122913023089950812
18185500 45 18336546023374530354
20096714 4 17907299106268029189
21040471 1 17113538675453849633
23552423 10 18044384833425176774
29004967 10 18263646328015276899

> <PUBCHEM_SHAPE_MULTIPOLES>
137.95
2.47
1.53
0.55
0.27
0.46
0
-0.94
0
-0.16
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.357

> <PUBCHEM_SHAPE_VOLUME>
77.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043974: 6-Azauracil

Structure for CHEM043974: 6-Azauracil