10104064
  -OEChem-04232406022D

 29 30  0     1  0  0  0  0  0999 V2000
    7.8133    0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -1.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578   -0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578   -0.0853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10104064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
198

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADCzBmAcyDoBABACAAiBCAAACCAAgIAAIiIAGiIgdJiKEsRugMCIk0BEOqAeQ0LEOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-methyl-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methyl-1,3-benzodioxol-5-yl)-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methyl-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_NAME>
1-(4-methyl-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methyl-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-methyl-2-(4-methyl-1,3-benzodioxol-5-yl)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15NO2/c1-7(12)5-9-3-4-10-11(8(9)2)14-6-13-10/h3-4,7H,5-6,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WVACHJAKQMSYSU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
193.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
193.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC2=C1OCO2)CC(C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC2=C1OCO2)CC(C)N

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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
6  3  3
5  7  8
5  9  8
7  8  8
8  10  8
9  11  8

$$$$