71102174
  -OEChem-05102422222D

 37 37  0     1  0  0  0  0  0999 V2000
    2.0000   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    2.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    2.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611    0.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081    0.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  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 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71102174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADwSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAPgAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1-isopropyl-2,2-dimethyl-propyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,2,4-trimethylpentan-3-yl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,2,4-trimethylpentan-3-yl)phenol

> <PUBCHEM_IUPAC_NAME>
3-(2,2,4-trimethylpentan-3-yl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,2,4-trimethylpentan-3-yl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1-isopropyl-2,2-dimethyl-propyl)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22O/c1-10(2)13(14(3,4)5)11-7-6-8-12(15)9-11/h6-10,13,15H,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
RCUKIKJDAVAYDX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
206.167065321

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
206.32

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
206.167065321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
11  13  8
12  14  8
13  15  8
14  15  8
2  3  3
5  11  8
5  12  8

$$$$