SynCED: Showing structure for CHEM013983: 2-Methoxy-3(or5)-methylpyrazine

17898
  -OEChem-09042104063D

17 17  0     0  0  0  0  0  0999 V2000
   -1.8350    0.4442   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.5448    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -1.3039    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    0.9344    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337    0.0264    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2436    2.4019   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096   -0.7855   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -1.6935   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -0.5686   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226    2.6915    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    2.9661    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    2.6905   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460   -1.0994   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -2.7622   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7692   -1.1862   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8129   -0.0756   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.1860    0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17898

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.36
13 0.15
14 0.15
2 -0.62
3 -0.62
4 0.17
5 0.39
6 0.14
7 0.16
8 0.16
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 2 3 4 5 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>
1

> <PUBCHEM_CONFORMER_ID>
000045EA00000001

> <PUBCHEM_MMFF94_ENERGY>
26.9993

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18412824659752406575
21040471 1 17762056944533158560
23552423 10 17972891250007558278
241688 4 18266744567093539776
2748010 2 18339357457389805364
29004967 10 18408606937448461067

> <PUBCHEM_SHAPE_MULTIPOLES>
169.38
2.84
2.06
0.59
1.76
0.93
0
-0.87
0
-0.5
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.996

> <PUBCHEM_SHAPE_VOLUME>
99.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM013983: 2-Methoxy-3(or5)-methylpyrazine

Structure for CHEM013983: 2-Methoxy-3(or5)-methylpyrazine

Structure