74866
  -OEChem-04262405512D

 24 24  0     0  0  0  0  0  0999 V2000
    2.0000   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
106

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADATBmAYyBoBABACAAiBCAAACCAAgIAAIiIAGCIgMJiKEsRuAMCAk0BEIqAeQ0LAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-methoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(3-methoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-methoxyphenyl)ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO/c1-11-9-4-2-3-8(7-9)5-6-10/h2-4,7H,5-6,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WJBMRZAHTUFBGE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
151.099714038

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO

> <PUBCHEM_MOLECULAR_WEIGHT>
151.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)CCN

> <PUBCHEM_CACTVS_TPSA>
35.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.099714038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

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

$$$$