60196332
  -OEChem-05082407512D

 33 32  0     1  0  0  0  0  0999 V2000
    3.1350    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    7.8100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4231    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 33  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  7  5  1  6  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBQAAABrCzBmAYyBoBABACAAiBCAAACCAAgIAQAiIAGCKgMJiKEsRuAMCAk0BEIqhfw0LEOAwABAIAIBAAGAAIBABAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-1-(4-bromo-2,5-dimethoxy-phenyl)propan-2-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-1-(4-bromo-2,5-dimethoxyphenyl)-2-propanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(2R)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-1-(4-bromanyl-2,5-dimethoxy-phenyl)propan-2-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R)-2-(4-bromo-2,5-dimethoxy-phenyl)-1-methyl-ethyl]amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16BrNO2.ClH/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2;/h5-7H,4,13H2,1-3H3;1H/t7-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
SPBBKPOIDQIWDZ-OGFXRTJISA-N

> <PUBCHEM_EXACT_MASS>
309.01312

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17BrClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.61

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC(=C(C=C1OC)Br)OC)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC1=CC(=C(C=C1OC)Br)OC)N.Cl

> <PUBCHEM_CACTVS_TPSA>
44.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
309.01312

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
12  14  8
13  14  8
7  5  6
8  11  8
8  9  8
9  13  8

$$$$