24667
  -OEChem-05082406502D

 58 58  0     0  0  0  0  0  0999 V2000
    1.4030    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599   10.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    8.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   11.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   10.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   12.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   11.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   11.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260   10.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580   10.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    9.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    9.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    8.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    7.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1350    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   12.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   13.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   12.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   11.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   11.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920   12.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   12.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   11.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920   11.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950   10.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    9.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    8.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   10.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    7.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440    7.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 51  1  0  0  0  0
  3 19  1  0  0  0  0
  3 26  1  0  0  0  0
  4 21  1  0  0  0  0
  4 55  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  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 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 45  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 20 23  2  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24667

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADgSAmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJiKGMRqAcCAkwBEIuAfAwPAPgQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butyl-4-methoxy-phenol;3-tert-butyl-4-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-4-methoxyphenol;3-tert-butyl-4-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butyl-4-methoxyphenol;3-<I>tert</I>-butyl-4-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
2-tert-butyl-4-methoxyphenol;3-tert-butyl-4-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butyl-4-methoxy-phenol;3-tert-butyl-4-methoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-tert-butyl-4-methoxy-phenol;3-tert-butyl-4-methoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h2*5-7,12H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CZBZUDVBLSSABA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
360.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C22H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
360.5

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

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

> <PUBCHEM_CACTVS_TPSA>
58.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  20  8
16  21  8
17  22  8
18  19  8
19  24  8
20  23  8
21  23  8
22  24  8
7  15  8
7  16  8
8  17  8
8  18  8

$$$$