81259
  -OEChem-04232403092D

 42 43  0     0  0  0  0  0  0999 V2000
    2.6106    3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -3.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7447    0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6844    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6518    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -1.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -2.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    3.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787   -2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008   -0.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967   -0.1189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1621    1.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    0.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    0.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723   -0.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    0.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8964    1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816    1.9570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634    2.4600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    1.7417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8900    1.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533    0.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -0.9682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    3.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -2.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992    2.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -2.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -4.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 41  1  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
262

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADwSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[1-(4-hydroxyphenyl)-1,3-dimethyl-butyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(4-hydroxyphenyl)-4-methylpentan-2-yl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(4-hydroxyphenyl)-4-methylpentan-2-yl]phenol

> <PUBCHEM_IUPAC_NAME>
4-[2-(4-hydroxyphenyl)-4-methylpentan-2-yl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(4-hydroxyphenyl)-4-methyl-pentan-2-yl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[1-(4-hydroxyphenyl)-1,3-dimethyl-butyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22O2/c1-13(2)12-18(3,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,13,19-20H,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VHLLJTHDWPAQEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
270.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
270.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  19  8
18  20  8
6  11  8
6  13  8
7  12  8
7  14  8

$$$$
