559375
  -OEChem-05201316432D

 35 36  0     1  0  0  0  0  0999 V2000
    9.8744    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  3  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
    3.7320    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
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    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
    8.9282    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -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
   10.4580   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.1650    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
    3.3335   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -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
   10.9189   -0.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189    0.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
559375

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADCzBmAcyDoLABACAAiBCAAACCAAgIAAIiIAOiIgdJiKEsRukMCIk0BGOqAeQ0LMOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h4-5,8,10,14H,3,6-7,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LBXMQBTXOLBCCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
221.141579

> <PUBCHEM_MOLECULAR_FORMULA>
C13H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
221.29546

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(C)CC1=CC2=C(C=C1)OCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(C)CC1=CC2=C(C=C1)OCO2

> <PUBCHEM_CACTVS_TPSA>
30.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
221.141579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  14  8
12  13  8
13  14  8
4  17  3
6  11  8
6  9  8
9  12  8

$$$$