7393
 OpenBabel05082101102D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.0000   -2.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 25  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  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  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  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7393

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
115

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwNAPoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-tert-butylphenol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-tert-butylphenol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-<I>tert</I>-butylphenol

>  <PUBCHEM_IUPAC_NAME>
4-tert-butylphenol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-tert-butylphenol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-tert-butylphenol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
QHPQWRBYOIRBIT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.3

>  <PUBCHEM_EXACT_MASS>
150.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
150.22

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
10  11  8
3  7  8
3  8  8
7  9  8
8  10  8
9  11  8

$$$$
