ContaminantDB: Showing structure for CHEM026629: (E)-3-(2-Hydroxyphenyl)-2-propenal

5318169
  -OEChem-09042104003D

19 19  0     0  0  0  0  0  0999 V2000
   -1.0479    2.3163    0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695   -0.4065    0.2576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    0.0243   -0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.9854    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6775   -1.3305   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    0.5914    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077   -1.7243   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0505    0.4098   -0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062   -0.7633    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -0.3134    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    0.2107   -0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.1075   -0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    1.3287    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2670   -2.7790   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230    1.3689   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0419   -1.0701    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -1.2664    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686    2.8243    0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    1.1883   -0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5318169

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
7
4
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.14
11 0.5
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.45
19 0.06
2 -0.57
3 0.03
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0051261900000001

> <PUBCHEM_MMFF94_ENERGY>
26.2457

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17531235163271235916
13024252 1 16008749108865811459
14144814 61 18409165489751016602
14325111 11 18411138004915739046
15219456 202 17917159286149315870
16945 1 18411147921968838863
20645464 45 17918279744163659199
20871998 184 18273218624797082935
23402539 116 18201430390149860983
23463225 33 18334575711865725190
23552423 10 17972602357542972389
23559900 14 18342452626431484760
2748010 2 18195803196675468869
369184 2 18413387648455427083
43471831 8 18334293119807647458
6333449 129 18342173358339996461
75552 356 18410013251411749599

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.9
1.64
0.62
6.91
0.41
-0.01
-1
0.55
-1.22
0
0
-0.02
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.392

> <PUBCHEM_SHAPE_VOLUME>
122.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026629: (E)-3-(2-Hydroxyphenyl)-2-propenal

Structure for CHEM026629: (E)-3-(2-Hydroxyphenyl)-2-propenal