70966
  -OEChem-04242408582D

 22 22  0     0  0  0  0  0  0999 V2000
    4.2690    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAYyBoBABgCAAiBCAACCCAAgIAAIiIAGjIgNJiKGsRuAcCNkwBELuAew0BAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(aminomethyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(aminomethyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(aminomethyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-(aminomethyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(aminomethyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(aminomethyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,5,9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WRPWWVNUCXQDQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
153.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
153.18

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

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

> <PUBCHEM_CACTVS_TPSA>
55.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.078978594

> <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>
4  5  8
4  8  8
5  7  8
7  9  8
8  10  8
9  10  8

$$$$