6082
  -OEChem-05231309582D

 32 32  0     1  0  0  0  0  0999 V2000
    3.7320    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002    2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
189

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYyBoBABgCAAiBCAAACCAAgIAAIiIAGCIgONyKEsRuAcCAl0BEIuAfw0LEOAQABAAAIAAACAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1-(2,5-dimethoxyphenyl)-1-propanol

> <PUBCHEM_IUPAC_NAME>
2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-1-(2,5-dimethoxyphenyl)propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3/h4-7,11,13H,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
WJAJPNHVVFWKKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
211.120843

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
211.25758

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(C1=C(C=CC(=C1)OC)OC)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(C1=C(C=CC(=C1)OC)OC)O)N

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.120843

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  11  8
11  13  8
12  13  8
5  16  3
6  17  3
7  10  8
7  9  8
9  12  8

$$$$