ContaminantDB: Showing structure for CHEM024766: Methyl trans-p-methoxycinnamate

641297
  -OEChem-09042103083D

26 26  0     0  0  0  0  0  0999 V2000
    4.4249    0.6619   -0.0369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2457    0.8635   -0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061   -1.3481    0.2605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860   -0.2834    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.0420    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319   -1.2912   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    0.3518    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548    1.3596    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893   -0.9735   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.6149    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423    0.2556   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.2073    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3383   -0.4169   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6528    0.6011   -0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992    1.8567    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -2.3297   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    2.3931    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -1.8047   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -1.6574    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    1.3005   -0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -0.9028   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029   -1.1291    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    0.0109   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9133   -0.1371   -0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    1.5349   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9563    0.2538    0.7739 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 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
641297

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.18
11 -0.14
12 0.71
13 0.28
14 0.28
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.43
20 0.15
3 -0.57
4 0.03
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009C91100000001

> <PUBCHEM_MMFF94_ENERGY>
45.3632

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18273492386249536216
11471102 20 18413387627017468428
12236239 1 17418373593009093621
12500047 106 18333729143768076603
13690532 89 18413392034123458010
14911166 2 18413395341232341342
15048467 5 17530688732046891596
15196674 1 18338797917645711152
15242439 84 18410855464697442193
17834072 33 18202277035446112119
17834072 8 18343305855575107860
17834076 25 17458346338126113743
18186145 218 18041270037142057597
18522853 276 18272369763033826272
200 152 17918272052336012001
20279233 1 18333739013523645643
20645477 56 18186518787863448437
20645477 70 18271807856879095671
21119208 17 17918274259579975989
21267235 1 18412553123667641947
22485316 2 18334293162872812531
23402539 116 18408879654986874719
23402655 69 18343018878682045749
23557571 272 17676487194435024916
23559900 14 18410293597382117978
3545911 37 18410012135390159097
4072396 5 18339067217144719898
4214541 1 18410575102507664307
42788 4 18410293613991898069
4990 188 18202291307495940198
5104073 3 18410574028185566587
77779 3 18410012152401262187

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
11.15
1.27
0.62
6.18
0.03
0
-0.94
-1.11
-0.19
0.05
0
0
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
555.5

> <PUBCHEM_SHAPE_VOLUME>
157.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM024766: Methyl trans-p-methoxycinnamate

Structure for CHEM024766: Methyl trans-p-methoxycinnamate