3081137
  -OEChem-05142411362D

 31 31  0     1  0  0  0  0  0999 V2000
    4.2690    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  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 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081137

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
163

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAYyBoLABgCAAiBCAAACCAAgIAAIiIAOiIgNJiKGsRuEcCMk0BELuAeQ0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methoxy-4-[2-(methylamino)propyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methoxy-4-[2-(methylamino)propyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methoxy-4-[2-(methylamino)propyl]phenol

> <PUBCHEM_IUPAC_NAME>
2-methoxy-4-[2-(methylamino)propyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-4-[2-(methylamino)propyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methoxy-4-[2-(methylamino)propyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO2/c1-8(12-2)6-9-4-5-10(13)11(7-9)14-3/h4-5,7-8,12-13H,6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UVDWYWYWOMOEFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
195.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
195.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC(=C(C=C1)O)OC)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC(=C(C=C1)O)OC)NC

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  13  8
12  13  8
4  7  3
6  8  8
6  9  8
8  10  8
9  12  8

$$$$