ContaminantDB: Showing structure for CHEM005888: GUAIACOL PROPIONATE

348502
  -OEChem-10091915393D

25 25  0     0  0  0  0  0  0999 V2000
    0.8363    0.0080    0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -1.9140   -0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    0.7769   -1.1672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269    0.2866    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -0.6779   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -0.0435    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    1.5487    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -0.3803   -0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    0.3064   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622    1.8462    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0120    0.8818   -0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    0.2751   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762   -2.9141    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -1.1134    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3251    0.5263    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    2.3047    1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589   -1.1265   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    2.8289    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0184    1.1136   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445    1.3415   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899    0.0131    0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -0.2850   -1.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473   -3.0997    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -2.6145    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -3.8390    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
348502

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
25
34
49
43
21
32
47
33
42
45
16
48
14
46
37
30
52
44
50
38
11
19
35
3
10
23
27
39
40
8
26
7
20
29
15
24
41
13
28
2
22
31
4
12
6
36
17
18
5
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.23
10 -0.15
11 -0.15
13 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
3 -0.57
4 0.08
5 0.08
6 0.06
7 -0.15
8 -0.15
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
6 4 5 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0005515600000001

> <PUBCHEM_MMFF94_ENERGY>
42.1512

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18412539908290473584
12716758 59 18341606061848049272
13024252 1 13839982227066462221
13380535 76 18342738477457981478
14713566 1 18334852852787547440
14993402 34 18261106361666048236
15279307 12 18187078447529465202
15669948 3 18339636841171246778
15775835 57 18261673670974520380
16945 1 18411980294935888593
18534176 82 18272093833112770876
20201158 50 17275103920753544452
20645476 183 18187079563819820751
20645477 56 18411138052313743472
20871998 184 18129384958800192055
20871998 22 17546727518177242667
23402539 116 18272077301620410925
23552423 10 17979348660633620203
23559900 14 18202277001545309648
305870 269 18119811313567395029
43471831 8 18337666400170098099
528862 383 18044931269018225235
7364860 26 17767964234183727535
74978 22 18335142037684423340
75552 356 18412543245200624228
77492 1 18041268894607073064
81228 2 18123459738209606771
81539 233 18044935675891755133
9709674 26 18273500078758023006

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.42
2.16
0.91
5.91
1.75
0.03
-1.7
0.93
-1.6
-0.38
0.1
-0.05
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.389

> <PUBCHEM_SHAPE_VOLUME>
143.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005888: GUAIACOL PROPIONATE

Structure for CHEM005888: GUAIACOL PROPIONATE