9972275
  -OEChem-04262412152D

 35 35  0     1  0  0  0  0  0999 V2000
    4.5981   -3.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  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
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9972275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
218

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgBQAAABrBThmAYyBoBABACAAiBCAAACCAAgIAQAiIAGCKgOJyKEsRuDMCAl0BEIqhfw0LAOAwABAIAIBAAGAAIBABAIAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-bromo-2,5-dimethoxyphenyl)-2-ethoxyethanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-bromo-2,5-dimethoxyphenyl)-2-ethoxyethanamine

> <PUBCHEM_IUPAC_NAME>
2-(4-bromo-2,5-dimethoxyphenyl)-2-ethoxyethanamine

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-bromo-2,5-dimethoxy-phenyl)-2-ethoxy-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18BrNO3/c1-4-17-12(7-14)8-5-11(16-3)9(13)6-10(8)15-2/h5-6,12H,4,7,14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RLBQXMJUZPQTGS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
303.04701

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(CN)C1=CC(=C(C=C1OC)Br)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(CN)C1=CC(=C(C=C1OC)Br)OC

> <PUBCHEM_CACTVS_TPSA>
53.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.04701

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  11  8
11  14  8
12  14  8
6  8  3
7  10  8
7  9  8
9  12  8

$$$$