70218533
  -OEChem-05102416092D

 30 29  0     0  0  0  0  0  0999 V2000
    2.2690    0.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.8219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6910    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    5.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    8.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  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  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70218533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
78

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAACAyhkAIyxoBABgCAACRCQACCAAAgIgAIiAAGbIgIJiKCkZOCcABk0BEI2AewQAAAAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminophenol;ethoxyethane

> <PUBCHEM_IUPAC_CAS_NAME>
4-aminophenol;ethoxyethane

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-aminophenol;ethoxyethane

> <PUBCHEM_IUPAC_NAME>
4-aminophenol;ethoxyethane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanylphenol;ethoxyethane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminophenol;ethoxyethane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO.C4H10O/c7-5-1-3-6(8)4-2-5;1-3-5-4-2/h1-4,8H,7H2;3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SCDYYVMCPVIFJC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
183.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C10H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
183.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOCC.C1=CC(=CC=C1N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOCC.C1=CC(=CC=C1N)O

> <PUBCHEM_CACTVS_TPSA>
55.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
183.125928785

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  12  8
11  13  8
6  10  8
6  9  8
9  12  8

$$$$