ContaminantDB: Showing structure for CHEM045564: 4-methoxy-3,5-dimethylpyridine-2-methanol

737823
  -OEChem-10101916323D

25 25  0     0  0  0  0  0  0999 V2000
   -1.9750   -1.1864    0.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2329   -0.3768   -0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0895    1.6094    0.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.6750    0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -0.2709    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    0.2954    0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    1.0724    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033   -2.1095    0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2117    1.9646   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.0794    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    1.5555   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -1.7992   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1680   -2.7703    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -2.4723   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004   -2.2399    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782    3.0258   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    0.7685    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -0.9285    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    2.6316    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    1.3676   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.0619    0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1143   -2.5975   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722   -2.2372   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289   -1.0718   -1.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -0.5967   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  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 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
737823

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
10 0.42
11 0.14
12 0.28
16 0.15
2 -0.68
25 0.4
3 -0.62
4 -0.14
5 0.08
6 0.17
7 -0.14
8 0.14
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000B421F00000003

> <PUBCHEM_MMFF94_ENERGY>
41.8955

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18335985384176947815
11206711 2 18334853948041196287
12138202 97 18339643317644170149
12423570 1 10715774749008218569
12524768 44 18124316004158832111
13380535 21 18265625285847513515
14128692 85 18270402826904656676
16945 1 18338509725351017481
20645476 183 17605017856577498030
21040471 1 18193551160348620472
2334 1 18265332991684900712
23402539 116 18409727362073718302
23552423 10 18261955244751062692
23559900 14 18271247119856665758
241688 4 18410290358486088681
2748010 2 18337103591760530889
5084963 1 18129665330006964538
5255222 1 18265322924286749192
528886 8 18337105674835214608
53812654 25 18123727795565942827

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
3.89
2.27
0.79
1.16
0.24
0.1
0.24
0.83
-1.08
0.05
0.12
0.2
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.987

> <PUBCHEM_SHAPE_VOLUME>
134.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045564: 4-methoxy-3,5-dimethylpyridine-2-methanol

Structure for CHEM045564: 4-methoxy-3,5-dimethylpyridine-2-methanol