24729233
  -OEChem-05132405052D

 34 34  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
    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   -1.6550    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   -1.1550    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
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6550    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
    3.7320   -3.1550    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
    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
    3.1951   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.5473    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
    3.4220   -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
    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
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  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 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24729233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
175

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADATBmAYyBoBABACAAiBCAAACCAAgIAAAiIAGCIgMJiKEsRuAMCAk0BEIqAfw0PAOQQABAAAIAACCAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethyl-2,5-dimethoxy-phenyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethyl-2,5-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethyl-2,5-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(4-ethyl-2,5-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethyl-2,5-dimethoxy-phenyl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-ethyl-2,5-dimethoxy-phenyl)ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h7-8H,4-6,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VDRGNAMREYBIHA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
209.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C12H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
209.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=C(C=C1OC)CCN)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=C(C=C1OC)CCN)OC

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.141578849

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

$$$$