16822
  -OEChem-03030912032D

 27 27  0     0  0  0  0  0  0999 V2000
    4.2690    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
138

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqAcCMkwBELuAeAwLAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-hydroxypropyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-hydroxypropyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-(3-hydroxypropyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3-hydroxypropyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-hydroxypropyl)-2-methoxy-phenol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C10H14O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h4-5,7,11-12H,2-3,6H2,1H3

> <PUBCHEM_NIST_INCHIKEY>
MWOMNLDJNQWJMK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
182.094294

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
182.21636

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

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

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.094294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
6  7  8
6  9  8
7  10  8
9  11  8

$$$$