21831819
  -OEChem-06191315062D

 27 28  0     0  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
    4.2690   -0.0600    0.0000 C   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
    6.0010   -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   -1.0600    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
    3.4030    1.4400    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
    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
    4.0135    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.0226    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
    2.5369    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
    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  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 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>
21831819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
188

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADATBmAcyDoBABACAAiBCAAACCAAgIAAAiIAGiIgdJyKEsRugMCIl0BUOqAfw8LwOIQABCAAIQABCAAIQABCAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(6-methoxy-1,3-benzodioxol-5-yl)ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO3/c1-12-8-5-10-9(13-6-14-10)4-7(8)2-3-11/h4-5H,2-3,6,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VHBCQDKBQRHHPZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
195.089543

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
195.21512

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1CCN)OCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1CCN)OCO2

> <PUBCHEM_CACTVS_TPSA>
53.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.089543

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

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

$$$$