74792
  -OEChem-05231310572D

 23 23  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
114

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHABAAAABrADBGAQyAIMAAACAAiBCAACCAAAgAAQIiAAIBKgIICKAkRGEIAhggAAIihcQgAAOAAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-bromophenyl)-N,N-dimethyl-methanamine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-bromophenyl)-N,N-dimethylmethanamine

> <PUBCHEM_IUPAC_NAME>
1-(2-bromophenyl)-N,N-dimethylmethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-bromophenyl)-N,N-dimethyl-methanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-bromobenzyl)-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12BrN/c1-11(2)7-8-5-3-4-6-9(8)10/h3-6H,7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZPZPSZZVDFMNQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
213.015311

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12BrN

> <PUBCHEM_MOLECULAR_WEIGHT>
214.10228

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1=CC=CC=C1Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC1=CC=CC=C1Br

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.015311

> <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>
10  11  8
4  5  8
4  6  8
5  9  8
6  10  8
9  11  8

$$$$