142076
  -OEChem-04242405232D

 31 31  0     0  0  0  0  0  0999 V2000
    3.7320    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -1.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -2.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  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
 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>
142076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
152

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAThmAYyBoBABACAAiBCAAACCAAgIAAIiIAGiIgNJiKEsRuCOCKk0BEKqAeQ0LAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-ethoxy-3-methoxy-phenyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-ethoxy-3-methoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-ethoxy-3-methoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(4-ethoxy-3-methoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-ethoxy-3-methoxy-phenyl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-ethoxy-3-methoxy-phenyl)ethylamine

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

> <PUBCHEM_IUPAC_INCHIKEY>
AFMUTJRFLRYILG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
195.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
195.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C(C=C1)CCN)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C(C=C1)CCN)OC

> <PUBCHEM_CACTVS_TPSA>
44.5

> <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>
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
4  6  8
4  8  8
6  9  8
8  11  8
9  10  8

$$$$