1615
  -OEChem-05112413292D

 29 30  0     1  0  0  0  0  0999 V2000
    8.1424    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -0.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    0.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  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  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
186

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADCzBmAcyDoLABACAAiBCAAACCAAgIAAIiIAOiIgdJiKEsRukMCIk0BEOqAeQ0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1,3-benzodioxol-5-yl)-<I>N</I>-methylpropan-2-amine

> <PUBCHEM_IUPAC_NAME>
1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
SHXWCVYOXRDMCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
193.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
193.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC2=C(C=C1)OCO2)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC2=C(C=C1)OCO2)NC

> <PUBCHEM_CACTVS_TPSA>
30.5

> <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  12  8
11  12  8
4  7  3
6  10  8
6  8  8
8  9  8
9  11  8

$$$$