91253
  -OEChem-05102409032D

 30 30  0     1  0  0  0  0  0999 V2000
    2.8660   -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  0  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
    3.7320   -0.4050    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
    5.4641   -0.4050    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
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0950    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   -1.7150    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
    3.9781   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  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
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
149

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCzBmAYyBoBABACAAiBCAAACCAAgIAAIiIAGCIgMJiKEsRuAMCAk0BEIqAeQ0PEOQAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-methoxy-4-methyl-phenyl)propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-methoxy-4-methylphenyl)-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-methoxy-4-methylphenyl)propan-2-amine

> <PUBCHEM_IUPAC_NAME>
1-(3-methoxy-4-methylphenyl)propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-methoxy-4-methyl-phenyl)propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(3-methoxy-4-methyl-phenyl)-1-methyl-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO/c1-8-4-5-10(6-9(2)12)7-11(8)13-3/h4-5,7,9H,6,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XDXMRSBXBOXSQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
179.131014166

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO

> <PUBCHEM_MOLECULAR_WEIGHT>
179.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)CC(C)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)CC(C)N)OC

> <PUBCHEM_CACTVS_TPSA>
35.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.131014166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  2  3
5  6  8
5  8  8
6  9  8
8  11  8
9  10  8

$$$$