9377
  -OEChem-05052423402D

 26 25  0     1  0  0  0  0  0999 V2000
    5.6720    2.8100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    4.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    4.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9377

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
108

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQyBoBAAgCAAiBCAAACAAAgIAAIiIAGCIgIJiKCkROAcAAk0BEImAeQwKAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminopropyl)phenol;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminopropyl)phenol;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-aminopropyl)phenol;hydrobromide

> <PUBCHEM_IUPAC_NAME>
4-(2-aminopropyl)phenol;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylpropyl)phenol;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-aminopropyl)phenol;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO.BrH/c1-7(10)6-8-2-4-9(11)5-3-8;/h2-5,7,11H,6,10H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
RZCJLMTXBMNRAD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
231.02588

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14BrNO

> <PUBCHEM_MOLECULAR_WEIGHT>
232.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=C(C=C1)O)N.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=C(C=C1)O)N.Br

> <PUBCHEM_CACTVS_TPSA>
46.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.02588

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
4  3  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$