Livestock Metabolome Database: Showing structure for LMDB01064 (2,3-Dimethyl-5-methylamino-1,3,4-thiadiazole)

588545
  -OEChem-10111911343D

19 19  0     0  0  0  0  0  0999 V2000
   -0.1140   -1.6351   -0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    0.7034    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4290    0.8784    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280   -0.5441    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4155   -0.5249    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -0.3110    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287   -0.9255   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    0.4966   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.8615   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4264    1.8616    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1917    2.7710   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -0.5377   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9506   -2.0136    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -0.5368    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -1.5021    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    1.1248    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    1.1223   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3438    0.0371   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
588545

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
16 0.4
2 0.11
3 -0.29
4 -0.85
5 0.19
6 0.46
7 0.51
8 0.18
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_CONFORMER_ID>
0008FB0100000001

> <PUBCHEM_MMFF94_ENERGY>
9.6727

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339633537929848858
12932764 1 17489579074257441430
14325111 11 18410856525680932356
14390081 3 18341609287611347816
16714656 1 18411982498227958502
20871998 184 18200880693901447871
21040471 1 18050567335509713953
23402655 69 18268128891911223013
23552423 10 18189901915779501814
2748010 2 18267307529874002958
29004967 10 18337114556927958867
369184 2 18412542106902408962
5084963 1 18202003243685923930

> <PUBCHEM_SHAPE_MULTIPOLES>
174.12
4.19
1.69
0.6
2.47
0.31
0
0.28
0
-0.91
0
-0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.399

> <PUBCHEM_SHAPE_VOLUME>
110.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB01064 (2,3-Dimethyl-5-methylamino-1,3,4-thiadiazole)

Structure for LMDB01064 (2,3-Dimethyl-5-methylamino-1,3,4-thiadiazole)