ContaminantDB: Showing structure for CHEM044999: methyl 4-hydroxy-3,5-dimethoxybenzoate

70164
  -OEChem-10201906333D

27 27  0     0  0  0  0  0  0999 V2000
    2.0345    2.2712   -0.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -2.4900   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1867   -0.2358   -0.3074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -0.7405   -0.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9444    1.1860    0.7973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9333    0.1409    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2574    1.1522   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -1.2498   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342   -0.1121   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    1.2787    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3565   -1.1233   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3761    0.2725    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.5245    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9476   -3.1539    0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -0.7206   -0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    2.2365    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -2.0245   -0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792    0.6544   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    3.6115    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    3.7164   -0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    4.3029    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683   -3.3197    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.5730    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -4.1243    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362   -1.5851   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    0.1913   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031   -0.7938    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70164

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
4
6
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.63
13 0.28
14 0.28
15 0.28
16 0.15
17 0.15
18 0.45
2 -0.36
3 -0.53
4 -0.43
5 -0.57
6 0.09
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 acceptor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001121400000003

> <PUBCHEM_MMFF94_ENERGY>
61.3676

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337388360960950284
10967382 1 18411139172935846996
11471102 20 18410852200596267429
12553582 1 18050010986995470779
13140716 1 18193839464286174866
13380535 76 17981323701155074092
13380536 305 18338801242230077172
14251717 144 18411698828575505885
15442244 35 18196656185949834617
15852999 172 17751354195596096387
16945 1 18409452487586086939
193761 8 17762622093979041590
20559304 39 18413106152030266771
20645477 70 18343301500795086311
21501502 16 18266743489357318031
21524375 3 18127129903512098476
2255824 54 18411421751582048204
2334 1 17906456876113645286
23419403 2 14569774230685696691
23552423 10 18413109476519596097
23598291 2 18129962116890602109
257057 1 18048869706667803282
2748010 2 17975708490728810110
3071541 236 17401466638858292888
54173680 148 17545036005257530158
6992083 37 17839756867589279705
7364860 26 18413107277132272238
7832392 63 18198067975928087769
81228 2 17328586120438306018
84936 182 18129944619157201321

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
5.23
3.41
0.72
6.48
0.59
-0.07
-0.91
0.39
-3.57
-0.57
0.06
-0.15
-0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
580.107

> <PUBCHEM_SHAPE_VOLUME>
161.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044999: methyl 4-hydroxy-3,5-dimethoxybenzoate

Structure for CHEM044999: methyl 4-hydroxy-3,5-dimethoxybenzoate