5610
  -OEChem-02210614332D

 21 21  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    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
    3.7321    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAgcsAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHgAAAAAIEADBBAwABjAEmAACQIBCIAKAAAIAAAAgIAAGgIgIJgiICBORgiIkAHCAmAgR0KDAkAcAACAOAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminoethyl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminoethyl)phenol

> <PUBCHEM_IUPAC_NAME>
4-(2-aminoethyl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-aminoethyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-aminoethyl)phenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

> <PUBCHEM_CACTVS_XLOGP>
0.922

> <PUBCHEM_OPENEYE_MF>
C8H11NO

> <PUBCHEM_OPENEYE_MW>
137.179

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCN)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCN)O

> <PUBCHEM_CACTVS_TPSA>
46.25

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
148622

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000051672

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-(4-Hydroxyphenyl)ethylamine
2-(p-Hydroxyphenyl)ethylamine
4-(2-Aminoethyl)phenol
4-13-00-01788 (Beilstein Handbook Reference)
4-Hydroxyphenethylamine
4-Hydroxyphenylethylamine
51-67-2
BRN 1099914
Benzeneethanamine, 4-hydroxy-
EINECS 200-115-8
HSDB 2132
NSC 249188
Phenethylamine, p-hydroxy-
Phenol, 4-(2-aminoethyl)-
Phenol, p-(2-aminoethyl)-
Systogene
TYRAMINE
Tenosin-wirkstoff
Tocosine
Tyramin
Tyrosamine
Uteramine
alpha-(4-Hydroxyphenyl)-beta-aminoethane
beta-Hydroxyphenylethylamine
p-(2-Aminoethyl)phenol
p-Hydroxyphenethylamine
p-Hydroxyphenylethylamine
p-Tyramine
p-beta-Aminoethylphenol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
51-67-2

> <PUBCHEM_XREF_EXT_ID>
000051672

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000051672

> <PUBCHEM_CID_ASSOCIATIONS>
5610  1

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  7  8
2  4  8
2  7  8
3  8  8
4  8  8

$$$$