26175
  -OEChem-05132420292D

 30 31  0     1  0  0  0  0  0999 V2000
    7.8133   -1.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133    0.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578   -0.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578   -0.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.5231    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 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADCzBmAcyDoBABACAAiBCAAACCAAgIAAAiIAGiIgdJyKEsRugMCIl0BUOqAeQ8L0OIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(7-methoxy-1,3-benzodioxol-5-yl)-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_NAME>
1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(7-methoxy-1,3-benzodioxol-5-yl)-1-methyl-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YQYUWUKDEVZFDB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
209.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
209.24

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

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

> <PUBCHEM_CACTVS_TPSA>
53.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
209.10519334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

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

$$$$