1000
  -OEChem-12040710342D

 21 21  0     1  0  0  0  0  0999 V2000
    2.0000    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1000

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
89.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYwAIBAAgCAAiBCAAACAAAgAAAIiIAACIgKNiKAkRGAcAAk0AEImAeQwKAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-1-phenyl-ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-1-phenylethanol

> <PUBCHEM_IUPAC_NAME>
2-amino-1-phenylethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-amino-1-phenyl-ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-1-phenyl-ethanol

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

> <PUBCHEM_CACTVS_XLOGP>
0.5

> <PUBCHEM_EXACT_MASS>
137.084064

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO

> <PUBCHEM_MOLECULAR_WEIGHT>
137.17904

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CN)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CN)O

> <PUBCHEM_CACTVS_TPSA>
46.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
137.084064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_SUBSTANCE_ID>
5696

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02735

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 2.1.1.28

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Amino-1-phenylethanol
7568-93-6
C02735
Phenylethanolamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
7568-93-6

> <PUBCHEM_XREF_EXT_ID>
C02735

> <PUBCHEM_GENBANK_PROTEIN_ID>
17943296
17943297
40889090
40889091
40889092
40889093
90108575
90108576
93278689
93278690
93278691
93278692
93278693
93278694
116667220
116667221

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02735

> <PUBCHEM_CID_ASSOCIATIONS>
1000  1

> <PUBCHEM_BONDANNOTATIONS>
3  1  3
4  6  8
4  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$