1614
  -OEChem-04262403132D

 26 27  0     1  0  0  0  0  0999 V2000
    7.8133    0.4947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8133   -1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578   -0.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8578    0.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1614

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADCzBmAcyDoBABACAAiBCAAACCAAgIAAIiIAGiIgdJiKEsRugMCIk0BEOqAeQ0LEOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NGBBVGZWCFBOGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
179.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
179.22

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

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

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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
5  3  3
6  7  8
6  9  8
7  8  8
8  10  8
9  12  8

$$$$