192599
  -OEChem-05042401482D

 28 29  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
    2.5369   -0.6900    0.0000 N   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
    4.2690   -0.6900    0.0000 C   0  0  0  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
    7.8133    1.1147    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
    3.4030   -0.1900    0.0000 C   0  0  3  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
    6.0010   -0.6900    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
    5.1350    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
    3.8705   -1.1650    0.0000 H   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
    8.3507    1.4240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    1.6816    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
    8.8578   -0.1047    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
    6.0010   -1.3100    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
    4.5981    1.1200    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
    3.4030    1.4300    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
    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
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
192599

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
172

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgAQAAAADCzhmAYyBoBABACAAiBCAAACCAAgIAAIiIAGCIgMJiKEsRuCOCCk0BEIqAeQ0PEOQAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,3-dihydrobenzofuran-6-yl)propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,3-dihydrobenzofuran-6-yl)-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-amine

> <PUBCHEM_IUPAC_NAME>
1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,3-dihydro-1-benzofuran-6-yl)propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-coumaran-6-yl-1-methyl-ethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15NO/c1-8(12)6-9-2-3-10-4-5-13-11(10)7-9/h2-3,7-8H,4-6,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VRNGXHJGMCJRSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
177.115364102

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15NO

> <PUBCHEM_MOLECULAR_WEIGHT>
177.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC2=C(CCO2)C=C1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC2=C(CCO2)C=C1)N

> <PUBCHEM_CACTVS_TPSA>
35.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.115364102

> <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>
11  12  8
8  2  3
3  11  8
3  7  8
5  10  8
5  12  8
7  10  8

$$$$