151954
  -OEChem-05072415432D

 32 32  0     0  0  0  0  0  0999 V2000
    2.8660    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  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  9  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  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  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>
151954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADATBmAYyBoBABACAAiBCAAACCAAgIAAAiIAGiIgNJyKEsRuAMCIl0BUKqAfw8LwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4,5-trimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4,5-trimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,4,5-trimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(2,4,5-trimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2,4,5-trimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-asarylethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO3/c1-13-9-7-11(15-3)10(14-2)6-8(9)4-5-12/h6-7H,4-5,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
GKATTZLSNLYADI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.3

> <PUBCHEM_EXACT_MASS>
211.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
211.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1CCN)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1CCN)OC)OC

> <PUBCHEM_CACTVS_TPSA>
53.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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
11  12  8
5  7  8
5  8  8
7  12  8
8  10  8

$$$$