4716524
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 37 38  0     0  0  0  0  0  0999 V2000
    0.0654   -4.6614   -0.0115 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3806    7.9660    0.0412 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0164    1.3549    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    0.4755   -1.3318 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -0.7148    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    0.0193    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -2.0963    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082    1.1970   -1.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    2.0210    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -0.6823   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302    3.5121    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -2.7706   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -2.0634   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    1.6555   -2.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    4.1894    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    4.2030   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7422    5.5570    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260    5.5708   -1.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6313    6.2482    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324    0.8800    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -0.6491    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0859    1.0451   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952   -2.6501    0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    0.5368   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0467    2.0659   -0.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.7309    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    1.7405   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409   -0.1308   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -2.5917   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    2.3157   -3.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721    0.7865   -3.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599    2.1908   -2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0285    3.6496    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979    3.6740   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    6.0858    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    6.1105   -2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4716524

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAEEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgJQAAABrAbhmCYyBoLABACAAiBCAACCCAAgJQQIiIAODqgMJiKFsxuGOCjm0BGIqheQwCAOBBAAEAAIAAAIIAAgABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine

> <PUBCHEM_IUPAC_NAME>
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[5-bromanyl-2-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-bromo-2-(4-chlorobenzyl)oxy-benzyl]-ethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17BrClNO/c1-2-19-10-13-9-14(17)5-8-16(13)20-11-12-3-6-15(18)7-4-12/h3-9,19H,2,10-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ORVDFXFQIBURPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
353.018204

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17BrClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
354.66928

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNCC1=C(C=CC(=C1)Br)OCC2=CC=C(C=C2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNCC1=C(C=CC(=C1)Br)OCC2=CC=C(C=C2)Cl

> <PUBCHEM_CACTVS_TPSA>
21.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.018204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  14  8
12  16  8
12  17  8
13  14  8
16  18  8
17  19  8
18  20  8
19  20  8
5  7  8
5  8  8
7  11  8
8  13  8

$$$$