19592
  -OEChem-05112422402D

 45 47  0     1  0  0  0  0  0999 V2000
    4.5981   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1377    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    4.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.7453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.5300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    4.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.9706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -3.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -3.7653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -1.1863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -0.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.8063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  2 45  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADUSAmAAyDoAABgCIAiDSCAICCAAgIAAIiAFGCIgNJiKEMR6CeCCkwBELqAeAwPAOoAAAAAAQAABAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-2-(4-tetralin-1-ylphenoxy)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-2-(4-tetralin-1-ylphenoxy)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-4,6,8,10-13,18H,5,7,9H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
XJGBDJOMWKAZJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
310.15689456

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O3

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.15689456

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  16  8
17  19  8
18  19  8
4  10  3
7  11  8
7  9  8
9  12  8

$$$$