587766
  -OEChem-04282422582D

 18 18  0     0  0  0  0  0  0999 V2000
    6.0010   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
587766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
105

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAIyBoAABgCAACBCAAACCAAgIAAIiAAGiIgNJyKGMRqAcCElwBUJuAfAYAwAAQAACAAAQAACAAAQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methoxybenzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-methoxybenzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methoxybenzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-methoxybenzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methoxybenzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methoxypyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O3/c1-10-5-2-3-6(8)7(9)4-5/h2-4,8-9H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JXZABYGWFNGNLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
140.047344113

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
140.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.047344113

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
4  5  8
4  8  8
5  6  8
6  7  8
7  9  8
8  9  8

$$$$
