8421
  -OEChem-04262423122D

 28 28  0     0  0  0  0  0  0999 V2000
    4.5981    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  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  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
141

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADATBmAYyBoBABACAAiBCAAACCAAgIAAIiIAGiIgNJiKEsRuAMCIk0BEKqAeQ0LAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
homoveratrylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ANOUKFYBOAKOIR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
181.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
181.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)CCN)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)CCN)OC

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.110278721

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
5  7  8
5  8  8
7  9  8
8  11  8
9  10  8

$$$$