ContaminantDB: Showing structure for CHEM012711: 6-Methyl-1,3,5-triazine-2,4-diyldiamine

10949
  -OEChem-10191920353D

16 16  0     0  0  0  0  0  0999 V2000
   -0.6818    1.2010   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860   -1.1986   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3941   -0.0024   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    2.3427    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585   -2.3471    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    0.0021   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586    1.1210   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6547   -1.1232   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7778    0.0046    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1754   -0.9859    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    0.7142    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    0.2959   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770    2.3316    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542    3.2138    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434   -3.2166    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -2.3393    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10949

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.62
13 0.4
14 0.4
15 0.4
16 0.4
2 -0.62
3 -0.62
4 -0.9
5 -0.9
6 0.48
7 0.72
8 0.72
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
00002AC500000001

> <PUBCHEM_MMFF94_ENERGY>
25.8032

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.415

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18195247715453949367
21040471 1 17906453577468251973
23552423 10 18411419527142423295
23552449 1 17690274911317746990
241688 4 17906453229596701601
2748010 2 18121223348400800295
29004967 10 18336267838522084203

> <PUBCHEM_SHAPE_MULTIPOLES>
160.31
2.51
2.24
0.57
1.86
0
0
0
0
-1.59
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
328.058

> <PUBCHEM_SHAPE_VOLUME>
84.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012711: 6-Methyl-1,3,5-triazine-2,4-diyldiamine

Structure for CHEM012711: 6-Methyl-1,3,5-triazine-2,4-diyldiamine