29979100
  -OEChem-04182400192D

 28 28  0     0  0  0  0  0  0999 V2000
    4.5981   -2.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29979100

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
168

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADAbBmCYyBoBABACAAiBCAAACCAAgJUAAiIAGC4gMJiOFsxuAMCAk0BEIqAfw0LAOBQABAQAICAAKAAICABAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chloro-2,5-dimethoxy-phenyl)ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chloro-2,5-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chloro-2,5-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_NAME>
2-(4-chloro-2,5-dimethoxyphenyl)ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chloranyl-2,5-dimethoxy-phenyl)ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chloro-2,5-dimethoxy-phenyl)ethylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14ClNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CGKQFIWIPSIVAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
215.0713064

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
215.67

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1CCN)OC)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1CCN)OC)Cl

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.0713064

> <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  12  8
11  12  8
5  7  8
5  9  8
7  11  8
9  10  8

$$$$