ContaminantDB: Showing structure for CHEM044471: (R)-2-(4-hydroxyphenoxy)propanoic acid

179741
  -OEChem-10101915483D

23 23  0     1  0  0  0  0  0999 V2000
    0.9098    0.1272   -0.8949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.1915    1.2714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -0.1447    0.6543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -1.6080   -0.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    0.5783    0.0796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3949    0.0603   -0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    1.8217   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.1597   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    1.2113   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8496   -0.5305    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -1.2288   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3934    1.1422    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689   -0.0780    0.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    0.7958    1.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    1.5979   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531    2.2304    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    2.6001   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -2.0595   -0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.1711   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9277   -2.1821   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8980    2.0464    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -0.9098    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    0.7428    0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179741

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
10
7
13
12
2
4
11
14
3
5
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.66
11 -0.15
12 -0.15
13 0.08
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.5
23 0.45
3 -0.53
4 -0.57
5 0.34
6 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
3 2 4 10 anion
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002BE1D00000001

> <PUBCHEM_MMFF94_ENERGY>
34.1352

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18202562882562366799
12251169 10 18413106164857087884
12932764 1 17676483947460724252
13296908 3 17167856487107036493
13581323 91 18410576175700842717
14144814 61 18410857663578409396
14325111 11 18411422812702863821
15669948 3 18058451082988965071
15775835 57 18272094949593420704
16945 1 18411419479607587383
177051 138 18334298664725743283
17804303 29 18199193880092903118
17846911 113 17917994966879330913
20361792 2 16660640752296211790
20559304 39 18412268341566321292
20645477 70 18260260867479080463
20871998 22 18263642871157538102
21501502 16 18269271433718811797
21501925 9 18410006641451819269
22445834 79 18260825956104591226
2255824 54 17822015341389800012
23402539 116 18131058321788874589
23463225 33 18411140229413373421
2748010 2 17836650725370174741
3248919 1 18341043090440890462
369184 2 18408885161419778205
42 15 18333734606739325003
5374978 207 18411421734808523513
57812782 119 18334573521168406785
7364860 26 18341899623385249628

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
6.62
1.55
0.85
0.25
0.13
-0.07
-0.63
-1.98
-0.52
0.19
-0.31
-0.02
-0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
504.226

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044471: (R)-2-(4-hydroxyphenoxy)propanoic acid

Structure for CHEM044471: (R)-2-(4-hydroxyphenoxy)propanoic acid