31721
  -OEChem-04252411312D

 27 27  0     1  0  0  0  0  0999 V2000
    2.8660   -2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    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
    2.0000   -0.1550    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
    2.0000   -1.1550    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
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  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
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
31721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADCzBmAYyBoBABACAAiBCAAACCAAgIAAIiIAGCIgMJiKEsRuAMCAk0BEIqAeQwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-methoxyphenyl)propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methoxyphenyl)-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methoxyphenyl)propan-2-amine

> <PUBCHEM_IUPAC_NAME>
1-(4-methoxyphenyl)propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methoxyphenyl)propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-methoxyphenyl)-1-methyl-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NEGYEDYHPHMHGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
165.115364102

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO

> <PUBCHEM_MOLECULAR_WEIGHT>
165.23

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

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

> <PUBCHEM_CACTVS_TPSA>
35.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
165.115364102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

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

$$$$