2947289
  -OEChem-05042411042D

 30 31  0     1  0  0  0  0  0999 V2000
    5.1350    3.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2947289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgJQCAABrC7BmiQ/tpLIEgCgAjJnZACCgCkxJyQJ2KA+briIJuLDm5OEcAhu0BPI2jeQwKAOACAAIAAIAAAAQABAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[(5-bromo-2-pyridyl)amino]ethyl]-4-chloro-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[(5-bromo-2-pyridinyl)amino]ethyl]-4-chlorophenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-[(5-bromopyridin-2-yl)amino]ethyl]-4-chlorophenol

> <PUBCHEM_IUPAC_NAME>
2-[1-[(5-bromopyridin-2-yl)amino]ethyl]-4-chlorophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[(5-bromanylpyridin-2-yl)amino]ethyl]-4-chloranyl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-[(5-bromo-2-pyridyl)amino]ethyl]-4-chloro-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12BrClN2O/c1-8(11-6-10(15)3-4-12(11)18)17-13-5-2-9(14)7-16-13/h2-8,18H,1H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
DMNOHUCRAOCAAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
325.98215

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12BrClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
327.60

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=C(C=CC(=C1)Cl)O)NC2=NC=C(C=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=C(C=CC(=C1)Cl)O)NC2=NC=C(C=C2)Br

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.98215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  13  8
11  15  8
12  14  8
13  14  8
15  16  8
16  18  8
17  18  8
5  11  8
5  17  8
6  8  3
7  10  8
7  9  8
9  12  8

$$$$