90966
  -OEChem-04262410592D

 30 31  0     1  0  0  0  0  0999 V2000
    6.9473    0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -1.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    1.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -0.9747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9917   -0.1453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  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 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  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>
90966

> <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>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADCzBmAcyDoBABACAAiBCAAACCAAgIAAAiIAGiIgdJyKEsRugMCIl0BUOqAfw8L0OIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(6-methoxy-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(6-methoxy-1,3-benzodioxol-5-yl)-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(6-methoxy-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_NAME>
1-(6-methoxy-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(6-methoxy-1,3-benzodioxol-5-yl)propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(6-methoxy-1,3-benzodioxol-5-yl)-1-methyl-ethyl]amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
GPVJAXJRAZVITB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
209.10519334

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
209.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC2=C(C=C1OC)OCO2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC2=C(C=C1OC)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  11  8
11  13  8
6  4  3
7  8  8
7  9  8
8  13  8
9  10  8

$$$$